Accuracy
trimethyl phosphate
2000 Trimethyl phosphate
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Geometry predicted using PM7
ΔHf: -242.6 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
Trimethyl phosphate
H=-242.6 HR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.45769668 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.64685197 +1 99.3212848 +1 0.0000000 +0 1 2 0
C 2.64666271 +1 98.8357206 +1 120.3731999 +1 1 2 3
C 2.64705770 +1 99.0794209 +1 119.8981324 +1 1 2 4
O 1.44244867 +1 31.5931921 +1 137.2994380 +1 3 1 2
O 1.44223354 +1 31.5873220 +1 138.0397886 +1 5 1 2
O 1.44238501 +1 31.6077301 +1 138.3251010 +1 4 1 2
H 1.09874351 +1 100.1908948 +1 116.6452372 +1 3 1 6
H 1.10469226 +1 130.3008501 +1 -126.9339040 +1 3 1 9
H 1.09862758 +1 95.0745483 +1 -121.1885972 +1 3 1 10
H 1.10473141 +1 130.1476114 +1 -12.2811439 +1 4 1 8
H 1.09859340 +1 100.7352090 +1 127.7157117 +1 4 1 12
H 1.09876967 +1 94.6575539 +1 111.7998170 +1 4 1 13
H 1.10467651 +1 130.3032172 +1 -10.1353079 +1 5 1 7
H 1.09885472 +1 95.1474723 +1 -121.1326023 +1 5 1 15
H 1.09852503 +1 100.1095950 +1 -111.7999127 +1 5 1 16