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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	²A^'
1	2	yes	CS trans	²A^'

	hartrees
Energy at 0K	-93.678689
Energy at 298.15K	-93.680001
HF Energy	-93.391940
Nuclear repulsion energy	27.952423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3163	3.96
2	A'	3038	2893	58.32
3	A'	1841	1753	22.12
4	A'	1076	1025	135.85
5	A'	908	864	110.48
6	A"	928	884	7.24

Atom	x (Å)	y (Å)
C1	0.113	0.644
N2	0.113	-0.596
H3	-0.677	1.410
H4	-0.787	-1.101

	C1	N2	H3	H4
C1		1.2396	1.1006	1.9625
N2	1.2396		2.1561	1.0314
H3	1.1006	2.1561		2.5133
H4	1.9625	1.0314	2.5133

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-93.687053
Energy at 298.15K	-93.688410
HF Energy	-93.397625
Nuclear repulsion energy	27.889604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3448	3283	1.84
2	A'	3091	2944	33.55
3	A'	1798	1712	25.54
4	A'	1253	1193	14.60
5	A'	952	907	212.18
6	A"	1009	961	107.01

Atom	x (Å)	y (Å)
C1	0.001	0.656
N2	0.001	-0.594
H3	0.909	1.273
H4	-0.917	-1.052

	C1	N2	H3	H4
C1		1.2496	1.0980	1.9389
N2	1.2496		2.0759	1.0258
H3	1.0980	2.0759		2.9563
H4	1.9389	1.0258	2.9563