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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	-93.525646
Energy at 298.15K	-93.526952
HF Energy	-93.345424
Nuclear repulsion energy	28.291461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3247	5.75
2	A'	3017	2822	137.43
3	A'	2205	2062	235.91
4	A'	1061	992	77.00
5	A'	806	754	340.86
6	A"	1031	964	22.10

Atom	x (Å)	y (Å)
C1	0.103	0.638
N2	0.103	-0.576
H3	-0.658	1.436
H4	-0.680	-1.233

	C1	N2	H3	H4
C1		1.2145	1.1024	2.0281
N2	1.2145		2.1514	1.0215
H3	1.1024	2.1514		2.6689
H4	2.0281	1.0215	2.6689

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CID/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	-93.533798
Energy at 298.15K	-93.535156
HF Energy	-93.352064
Nuclear repulsion energy	28.252307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3348	24.72
2	A'	3087	2887	98.48
3	A'	2240	2095	352.36
4	A'	1231	1152	21.58
5	A'	900	842	427.90
6	A"	1067	998	206.38

Atom	x (Å)	y (Å)
C1	-0.004	0.648
N2	-0.004	-0.575
H3	0.881	1.300
H4	-0.833	-1.164

	C1	N2	H3	H4
C1		1.2236	1.0987	1.9933
N2	1.2236		2.0731	1.0172
H3	1.0987	2.0731		3.0014
H4	1.9933	1.0172	3.0014