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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	-93.042850
Energy at 298.15K	-93.044163
HF Energy	-92.862210
Nuclear repulsion energy	28.408708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3116	2.13
2	A'	2994	2786	144.49
3	A'	2279	2120	182.22
4	A'	1056	983	77.23
5	A'	828	771	342.43
6	A"	1037	965	15.15

Atom	x (Å)	y (Å)
C1	0.103	0.634
N2	0.103	-0.573
H3	-0.649	1.436
H4	-0.690	-1.225

	C1	N2	H3	H4
C1		1.2068	1.0996	2.0211
N2	1.2068		2.1453	1.0267
H3	1.0996	2.1453		2.6619
H4	2.0211	1.0267	2.6619

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CID/3-21G*

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	-93.049599
Energy at 298.15K	-93.050959
HF Energy	-92.867899
Nuclear repulsion energy	28.340547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3227	16.01
2	A'	3043	2832	100.96
3	A'	2289	2130	249.14
4	A'	1236	1151	24.40
5	A'	910	847	411.86
6	A"	1061	987	181.04

Atom	x (Å)	y (Å)
C1	-0.003	0.645
N2	-0.003	-0.573
H3	0.882	1.294
H4	-0.847	-1.149

	C1	N2	H3	H4
C1		1.2177	1.0973	1.9824
N2	1.2177		2.0662	1.0221
H3	1.0973	2.0662		2.9929
H4	1.9824	1.0221	2.9929