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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	-93.724185
Energy at 298.15K	-93.725433
HF Energy	-93.411450
Nuclear repulsion energy	28.580272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3289	12.70
2	A'	3027	2867	337.98
3	A'	2456	2326	379.91
4	A'	1014	960	94.59
5	A'	725	686	370.99
6	A"	923	874	11.21

Atom	x (Å)	y (Å)
C1	0.107	0.629
N2	0.107	-0.571
H3	-0.676	1.405
H4	-0.714	-1.177

	C1	N2	H3	H4
C1		1.2002	1.1027	1.9830
N2	1.2002		2.1260	1.0195
H3	1.1027	2.1260		2.5819
H4	1.9830	1.0195	2.5819

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2=FULL/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	-93.733932
Energy at 298.15K	-93.735253
HF Energy	-93.418269
Nuclear repulsion energy	28.490471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3398	54.17
2	A'	3073	2911	219.33
3	A'	2482	2351	448.50
4	A'	1223	1158	11.47
5	A'	829	785	499.01
6	A"	968	916	216.02

Atom	x (Å)	y (Å)
C1	-0.005	0.643
N2	-0.005	-0.569
H3	0.913	1.251
H4	-0.853	-1.125

	C1	N2	H3	H4
C1		1.2120	1.1002	1.9612
N2	1.2120		2.0377	1.0144
H3	1.1002	2.0377		2.9600
H4	1.9612	1.0144	2.9600