PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

2-Nitroso-1-naphthalenol   1274 2-Nitroso-1-naphthalenol

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1264 2-Methyl-1H-isoindole-1,3(2H)-dioneC9H7NO2
  1265 NitromesityleneC9H11NO2
  1266 PhenylalanineC9H11NO2
  1267 Phenylalanine Ca-Cb-Cc should be 113.6 (Geo)C9H11NO2
  1268 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxyC9H16NO2
  1269 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinoneC9H17NO2
  1270 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxyC9H18NO2
  1271 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinolC9H19NO2
  1272 1-Nitroso-2-naphthalenolC10H7NO2
  1273 1-Nitroso-4-naphthalenolC10H7NO2
  1274 2-Nitroso-1-naphthalenol C10H7NO2
  1275 N,N-Dimethyl 4-methoxybenzamideC10H13NO2
  1276 1-NitroadamantaneC10H15NO2
  1277 2-NitroadamantaneC10H15NO2
  1278 Phenol, 2-[(phenylimino)methyl]-, N-oxideC13H11NO2
  1279 Benzenamine, N-[(4-methoxyphenyl)methylene]-, N-oxideC14H13NO2
  1280 N-(3-Phenoxy-2-hydroxypropyl)anilineC15H17NO2
  1281 NH2-NO2 (Geo)H2N2O2
  1282 OxalamideC2H4N2O2
  1283 HCONH2-HCONH2 (Geo)C2H6N2O2
  1284 N-NitrodimethylamineC2H6N2O2


ΔHf: 8.9 kcal/mol,     REF: 6-31G(d) basis set using the B3LYP Density Functional
  
 PM7
2-Nitroso-1-naphthalenol
 H=8.9 HR=B3LYP
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.37492231 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.41323558 +1  120.0706748 +1    0.0000000 +0     2     1     0
  C     1.37583046 +1  120.6897548 +1    0.0505397 +1     3     2     1
  C     1.41681197 +1  120.3491541 +1   -0.0021431 +1     4     3     2
  C     1.41507227 +1  119.9668091 +1   -0.0338806 +1     1     2     3
  C     1.43029899 +1  121.8599398 +1  179.9207482 +1     6     1     2
  C     1.39680440 +1  121.9939861 +1  179.9460822 +1     7     6     1
  C     1.43006347 +1  118.4942328 +1    0.0028822 +1     8     7     6
  C     1.36330001 +1  120.7167921 +1    0.0661013 +1     9     8     7
  O     1.33752031 +1  115.2487696 +1  179.9705982 +1     7     6     8
  H     1.01283959 +1  110.6866574 +1 -179.9866403 +1    11     7     6
  N     1.40873755 +1  125.8067208 +1  179.9398482 +1     8     7     9
  H     1.09271607 +1  121.1041826 +1  179.9927185 +1     1     2     6
  H     1.08834873 +1  120.7130810 +1 -179.9977151 +1     2     1     3
  H     1.09051193 +1  118.8897721 +1 -179.9875924 +1     3     2     4
  H     1.08849560 +1  120.7310937 +1  179.9792049 +1     4     3     5
  H     1.09402245 +1  117.7486223 +1 -179.9905325 +1     9     8    10
  H     1.08837777 +1  120.8585400 +1 -179.9853156 +1    10     9     8
  O     1.20191087 +1  118.2859500 +1   -0.0419588 +1    13     8     7