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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	-93.687245
Energy at 298.15K	-93.688494
HF Energy	-93.411524
Nuclear repulsion energy	28.567329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3296	12.44
2	A'	3026	2876	342.30
3	A'	2456	2334	383.77
4	A'	1015	965	95.86
5	A'	727	691	366.52
6	A"	923	877	11.00

Atom	x (Å)	y (Å)
C1	0.110	0.617
N2	0.110	-0.570
H3	-0.669	1.398
H4	-0.755	-1.111

	C1	N2	H3	H4
C1		1.1865	1.1030	1.9318
N2	1.1865		2.1160	1.0201
H3	1.1030	2.1160		2.5098
H4	1.9318	1.0201	2.5098

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2/6-311G*

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	-93.697033
Energy at 298.15K	-93.698354
HF Energy	-93.418276
Nuclear repulsion energy	28.479161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3407	54.40
2	A'	3070	2917	226.39
3	A'	2486	2362	455.87
4	A'	1223	1162	11.65
5	A'	828	787	499.59
6	A"	968	919	216.84

Atom	x (Å)	y (Å)
C1	-0.003	0.630
N2	-0.003	-0.563
H3	0.914	1.238
H4	-0.877	-1.080

	C1	N2	H3	H4
C1		1.1927	1.0995	1.9207
N2	1.1927		2.0200	1.0158
H3	1.0995	2.0200		2.9288
H4	1.9207	1.0158	2.9288