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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	-93.054490
Energy at 298.15K	-93.055791
HF Energy	-92.861713
Nuclear repulsion energy	28.383857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3165	2.43
2	A'	2943	2815	198.38
3	A'	2341	2239	207.04
4	A'	1037	991	64.96
5	A'	807	772	377.24
6	A"	1023	979	16.69

Atom	x (Å)	y (Å)
C1	0.102	0.634
N2	0.102	-0.572
H3	-0.653	1.439
H4	-0.679	-1.242

	C1	N2	H3	H4
C1		1.2061	1.1044	2.0326
N2	1.2061		2.1486	1.0293
H3	1.1044	2.1486		2.6818
H4	2.0326	1.0293	2.6818

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCD/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	-93.061353
Energy at 298.15K	-93.062705
HF Energy	-92.867561
Nuclear repulsion energy	28.308123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3428	3278	17.84
2	A'	2988	2858	136.51
3	A'	2348	2246	281.78
4	A'	1224	1171	24.26
5	A'	890	851	436.51
6	A"	1048	1002	186.78

Atom	x (Å)	y (Å)
C1	-0.004	0.646
N2	-0.004	-0.572
H3	0.890	1.291
H4	-0.844	-1.159

	C1	N2	H3	H4
C1		1.2179	1.1021	1.9905
N2	1.2179		2.0667	1.0248
H3	1.1021	2.0667		3.0014
H4	1.9905	1.0248	3.0014