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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	-93.743903
Energy at 298.15K	-93.745210
HF Energy	-93.405829
Nuclear repulsion energy	28.124458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3232	3.20
2	A'	3064	2903	39.42
3	A'	1851	1753	24.21
4	A'	1059	1003	130.35
5	A'	877	831	109.73
6	A"	930	881	5.17

Atom	x (Å)	y (Å)
C1	0.112	0.640
N2	0.112	-0.592
H3	-0.673	1.404
H4	-0.780	-1.095

	C1	N2	H3	H4
C1		1.2319	1.0957	1.9503
N2	1.2319		2.1451	1.0235
H3	1.0957	2.1451		2.5012
H4	1.9503	1.0235	2.5012

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: QCISD/6-31G(2df,p)

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	-93.751672
Energy at 298.15K	-93.753027
HF Energy	-93.411128
Nuclear repulsion energy	28.056157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3333	8.39
2	A'	3108	2945	24.21
3	A'	1806	1711	27.10
4	A'	1230	1165	9.16
5	A'	932	883	212.76
6	A"	1008	955	93.31

Atom	x (Å)	y (Å)
C1	0.001	0.651
N2	0.001	-0.590
H3	0.901	1.274
H4	-0.908	-1.050

	C1	N2	H3	H4
C1		1.2414	1.0944	1.9290
N2	1.2414		2.0700	1.0188
H3	1.0944	2.0700		2.9452
H4	1.9290	1.0188	2.9452