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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	-93.797886
Energy at 298.15K	-93.799152
HF Energy	-93.431100
Nuclear repulsion energy	28.468006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3406	3301
2	A'	2991	2899
3	A'	2317	2246
4	A'	1010	979
5	A'	771	747
6	A"	909	881

Atom	x (Å)	y (Å)
C1	0.109	0.630
N2	0.109	-0.579
H3	-0.666	1.410
H4	-0.748	-1.135

	C1	N2	H3	H4
C1		1.2083	1.1000	1.9617
N2	1.2083		2.1346	1.0215
H3	1.1000	2.1346		2.5466
H4	1.9617	1.0215	2.5466

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP4/cc-pVTZ

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	-93.806216
Energy at 298.15K	-93.807538
HF Energy	-93.436598
Nuclear repulsion energy	28.390088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3510	3402
2	A'	3025	2932
3	A'	2332	2260
4	A'	1186	1150
5	A'	837	811
6	A"	959	929

Atom	x (Å)	y (Å)
C1	-0.002	0.643
N2	-0.002	-0.575
H3	0.902	1.267
H4	-0.875	-1.097

	C1	N2	H3	H4
C1		1.2183	1.0986	1.9468
N2	1.2183		2.0520	1.0169
H3	1.0986	2.0520		2.9574
H4	1.9468	1.0169	2.9574