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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	-93.793257
Energy at 298.15K	-93.794510
HF Energy	-93.430231
Nuclear repulsion energy	28.683319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3313	22.82
2	A'	3073	2917	238.76
3	A'	2421	2298	367.20
4	A'	1011	960	93.58
5	A'	732	695	317.37
6	A"	917	871	6.31

Atom	x (Å)	y (Å)
C1	0.106	0.627
N2	0.106	-0.571
H3	-0.663	1.400
H4	-0.716	-1.166

	C1	N2	H3	H4
C1		1.1976	1.0909	1.9728
N2	1.1976		2.1158	1.0153
H3	1.0909	2.1158		2.5672
H4	1.9728	1.0153	2.5672

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2=FULL/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	-93.801222
Energy at 298.15K	-93.802540
HF Energy	-93.436257
Nuclear repulsion energy	28.598225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3398	62.20
2	A'	3103	2946	146.78
3	A'	2410	2288	390.42
4	A'	1185	1125	6.63
5	A'	821	779	428.22
6	A"	962	914	169.19

Atom	x (Å)	y (Å)
C1	-0.003	0.639
N2	-0.003	-0.569
H3	0.892	1.260
H4	-0.854	-1.115

	C1	N2	H3	H4
C1		1.2083	1.0893	1.9502
N2	1.2083		2.0362	1.0113
H3	1.0893	2.0362		2.9482
H4	1.9502	1.0113	2.9482