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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	-93.795144
Energy at 298.15K	-93.796388
HF Energy	-93.437298
Nuclear repulsion energy	28.656080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3301	27.76
2	A'	3046	2889	251.54
3	A'	2414	2289	392.10
4	A'	996	945	95.52
5	A'	728	690	315.41
6	A"	902	855	6.38

Atom	x (Å)	y (Å)
C1	0.107	0.627
N2	0.107	-0.571
H3	-0.671	1.400
H4	-0.714	-1.170

	C1	N2	H3	H4
C1		1.1979	1.0962	1.9758
N2	1.1979		2.1184	1.0164
H3	1.0962	2.1184		2.5701
H4	1.9758	1.0164	2.5701

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2/cc-pVQZ

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	-93.803407
Energy at 298.15K	-93.804719
HF Energy	-93.443308
Nuclear repulsion energy	28.573062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3386	69.18
2	A'	3082	2923	148.88
3	A'	2402	2278	409.24
4	A'	1175	1115	8.61
5	A'	819	777	428.63
6	A"	948	899	167.42

Atom	x (Å)	y (Å)
C1	-0.003	0.640
N2	-0.003	-0.569
H3	0.897	1.261
H4	-0.852	-1.121

	C1	N2	H3	H4
C1		1.2084	1.0942	1.9545
N2	1.2084		2.0393	1.0124
H3	1.0942	2.0393		2.9552
H4	1.9545	1.0124	2.9552