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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	-93.685747
Energy at 298.15K	-93.686987
HF Energy	-93.401029
Nuclear repulsion energy	28.511113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3315	38.34
2	A'	3093	2905	321.73
3	A'	2460	2311	541.54
4	A'	1030	968	79.68
5	A'	702	660	357.90
6	A"	920	864	9.59

Atom	x (Å)	y (Å)
C1	0.106	0.632
N2	0.106	-0.574
H3	-0.670	1.406
H4	-0.713	-1.178

	C1	N2	H3	H4
C1		1.2056	1.0968	1.9871
N2	1.2056		2.1270	1.0187
H3	1.0968	2.1270		2.5851
H4	1.9871	1.0187	2.5851

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2=FULL/6-31+G**

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	-93.696070
Energy at 298.15K	-93.697389
HF Energy	-93.407986
Nuclear repulsion energy	28.443041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3413	87.18
2	A'	3157	2965	196.05
3	A'	2478	2327	591.63
4	A'	1207	1133	13.06
5	A'	819	769	487.69
6	A"	976	916	216.96

Atom	x (Å)	y (Å)
C1	-0.004	0.645
N2	-0.004	-0.571
H3	0.899	1.261
H4	-0.851	-1.128

	C1	N2	H3	H4
C1		1.2160	1.0928	1.9651
N2	1.2160		2.0426	1.0143
H3	1.0928	2.0426		2.9617
H4	1.9651	1.0143	2.9617