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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	-93.719715
Energy at 298.15K	-93.721015
HF Energy	-93.419684
Nuclear repulsion energy	28.472743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3437	3282	3.34
2	A'	3032	2896	151.45
3	A'	2268	2167	270.16
4	A'	1074	1026	124.57
5	A'	812	776	174.86
6	A"	958	915	3.97

Atom	x (Å)	y (Å)
C1	0.111	0.626
N2	0.111	-0.583
H3	-0.663	1.410
H4	-0.780	-1.086

	C1	N2	H3	H4
C1		1.2091	1.1014	1.9304
N2	1.2091		2.1376	1.0235
H3	1.1014	2.1376		2.4985
H4	1.9304	1.0235	2.4985

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCD/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	-93.728092
Energy at 298.15K	-93.729430
HF Energy	-93.425374
Nuclear repulsion energy	28.417615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3387	25.14
2	A'	3066	2928	113.16
3	A'	2306	2203	340.03
4	A'	1220	1165	8.80
5	A'	865	826	340.76
6	A"	991	947	161.66

Atom	x (Å)	y (Å)
C1	-0.000	0.639
N2	-0.000	-0.577
H3	0.897	1.275
H4	-0.892	-1.069

	C1	N2	H3	H4
C1		1.2168	1.1000	1.9268
N2	1.2168		2.0585	1.0182
H3	1.1000	2.0585		2.9488
H4	1.9268	1.0182	2.9488