Accuracy
3,3,5,5-tetramethyl-1-pyrazoline
638 3,3,5,5-Tetramethyl-1-pyrazoline
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Geometry predicted using PM7
ΔHf: 9.4 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
3,3,5,5-Tetramethyl-1-pyrazoline
H=9.4 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.55977809 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.50982588 +1 103.6841302 +1 0.0000000 +0 2 1 0
N 1.22582942 +1 114.1737997 +1 0.1469989 +1 3 2 1
C 1.50906063 +1 114.1527074 +1 -0.0210370 +1 4 3 2
C 1.52670840 +1 112.4144290 +1 -116.6116271 +1 2 1 3
C 1.52637560 +1 112.4434356 +1 -126.6831782 +1 2 1 6
C 1.52679293 +1 108.2937116 +1 -119.7056918 +1 5 4 3
C 1.52676983 +1 108.2998183 +1 -120.8254001 +1 5 4 8
H 1.09814303 +1 111.6425163 +1 -121.0696275 +1 1 2 3
H 1.09827370 +1 111.6077910 +1 -118.3619336 +1 1 2 10
H 1.09664356 +1 111.8744518 +1 52.2852383 +1 6 2 1
H 1.09951036 +1 110.9367327 +1 119.2770861 +1 6 2 12
H 1.09539708 +1 111.2796284 +1 119.9106985 +1 6 2 13
H 1.09952675 +1 110.9393549 +1 -172.0487129 +1 7 2 1
H 1.09681610 +1 111.8312921 +1 119.0940092 +1 7 2 15
H 1.09524925 +1 111.3066944 +1 120.8709790 +1 7 2 16
H 1.09670762 +1 111.8540316 +1 60.7278540 +1 8 5 4
H 1.09526321 +1 111.2861274 +1 120.8921827 +1 8 5 18
H 1.09950431 +1 110.9350952 +1 119.9391335 +1 8 5 19
H 1.09526127 +1 111.2862337 +1 178.6740977 +1 9 5 4
H 1.09677067 +1 111.8365236 +1 120.8891767 +1 9 5 21
H 1.09946293 +1 110.9422603 +1 119.1503872 +1 9 5 22