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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	-93.412655
Energy at 298.15K	-93.414029
HF Energy	-93.412655
Nuclear repulsion energy	28.210625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3581	5.13
2	A'	3199	3199	22.85
3	A'	1690	1690	5.16
4	A'	1238	1238	119.21
5	A'	995	995	31.59
6	A"	1035	1035	3.36

Atom	x (Å)	y (Å)
C1	0.114	0.636
N2	0.114	-0.597
H3	-0.674	1.391
H4	-0.807	-1.023

	C1	N2	H3	H4
C1		1.2331	1.0912	1.8974
N2	1.2331		2.1385	1.0144
H3	1.0912	2.1385		2.4179
H4	1.8974	1.0144	2.4179

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: ROHF/aug-cc-pVDZ

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	-93.418273
Energy at 298.15K	-93.419661
HF Energy	-93.418273
Nuclear repulsion energy	28.240985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3669	12.92
2	A'	3239	3239	14.22
3	A'	1723	1723	19.69
4	A'	1293	1293	18.11
5	A'	1012	1012	163.83
6	A"	1074	1074	95.73

Atom	x (Å)	y (Å)
C1	0.004	0.641
N2	0.004	-0.592
H3	0.867	1.306
H4	-0.916	-1.010

	C1	N2	H3	H4
C1		1.2332	1.0892	1.8904
N2	1.2332		2.0848	1.0103
H3	1.0892	2.0848		2.9227
H4	1.8904	1.0103	2.9227

Number	Element	Mulliken
1	C	0.322
2	N	-0.278
3	H	-0.081
4	H	0.037

	x	y	z	Total
	-2.176	1.010	0.000	2.398
CHELPG
AIM
ESP

<r²>	16.817
(<r²>)^1/2	4.101

Number	Element	Mulliken
1	C	0.252
2	N	-0.242
3	H	-0.094
4	H	0.084