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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	-93.676935
Energy at 298.15K	-93.678248
HF Energy	-93.392052
Nuclear repulsion energy	27.980799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3132	3.95
2	A'	3050	2880	53.47
3	A'	1837	1734	20.37
4	A'	1084	1024	133.66
5	A'	903	853	112.05
6	A"	931	879	6.51

Atom	x (Å)	y (Å)
C1	0.112	0.642
N2	0.112	-0.596
H3	-0.672	1.413
H4	-0.791	-1.095

	C1	N2	H3	H4
C1		1.2380	1.0998	1.9577
N2	1.2380		2.1566	1.0318
H3	1.0998	2.1566		2.5108
H4	1.9577	1.0318	2.5108

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCSD/6-31G*

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	-93.685230
Energy at 298.15K	-93.686587
HF Energy	-93.397769
Nuclear repulsion energy	27.926994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3254	1.70
2	A'	3099	2927	30.36
3	A'	1799	1699	23.78
4	A'	1252	1182	14.50
5	A'	948	895	219.97
6	A"	1008	952	109.65

Atom	x (Å)	y (Å)
C1	0.001	0.654
N2	0.001	-0.593
H3	0.905	1.277
H4	-0.917	-1.051

	C1	N2	H3	H4
C1		1.2471	1.0975	1.9369
N2	1.2471		2.0765	1.0259
H3	1.0975	2.0765		2.9560
H4	1.9369	1.0259	2.9560