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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	-93.526623
Energy at 298.15K	-93.527887
HF Energy	-93.342312
Nuclear repulsion energy	28.420029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3357	62.58
2	A'	2983	2834	709.94
3	A'	2566	2438	358.92
4	A'	1038	986	52.60
5	A'	721	685	515.15
6	A"	994	944	44.00

Atom	x (Å)	y (Å)
C1	0.098	0.639
N2	0.098	-0.564
H3	-0.684	1.428
H4	-0.588	-1.316

	C1	N2	H3	H4
C1		1.2036	1.1103	2.0725
N2	1.2036		2.1399	1.0181
H3	1.1103	2.1399		2.7457
H4	2.0725	1.0181	2.7457

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2=FULL/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	-93.534952
Energy at 298.15K	-93.536289
HF Energy	-93.350264
Nuclear repulsion energy	28.353075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3435	97.55
2	A'	3043	2892	415.04
3	A'	2576	2448	597.40
4	A'	1221	1160	13.75
5	A'	838	796	603.30
6	A"	1045	993	266.93

Atom	x (Å)	y (Å)
C1	0.008	0.649
N2	0.008	-0.566
H3	-0.897	1.283
H4	0.791	-1.213

	C1	N2	H3	H4
C1		1.2154	1.1047	2.0204
N2	1.2154		2.0585	1.0159
H3	1.1047	2.0585		3.0132
H4	2.0204	1.0159	3.0132