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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	-93.348119
Energy at 298.15K	-93.349483
HF Energy	-93.348119
Nuclear repulsion energy	27.895833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3190	0.12
2	A'	3282	2939	19.03
3	A'	1563	1399	8.02
4	A'	1201	1075	107.57
5	A'	990	886	75.90
6	A"	1041	932	10.69

Atom	x (Å)	y (Å)
C1	0.109	0.651
N2	0.109	-0.601
H3	-0.651	1.416
H4	-0.760	-1.121

	C1	N2	H3	H4
C1		1.2519	1.0781	1.9731
N2	1.2519		2.1551	1.0119
H3	1.0781	2.1551		2.5389
H4	1.9731	1.0119	2.5389

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: ROHF/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	-93.353900
Energy at 298.15K	-93.355286
HF Energy	-93.353900
Nuclear repulsion energy	27.966942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3295	3.62
2	A'	3342	2992	8.29
3	A'	1576	1411	2.87
4	A'	1295	1159	23.19
5	A'	1024	917	194.90
6	A"	1090	976	123.30

Atom	x (Å)	y (Å)
C1	0.002	0.656
N2	0.002	-0.595
H3	0.849	1.318
H4	-0.876	-1.089

	C1	N2	H3	H4
C1		1.2516	1.0746	1.9531
N2	1.2516		2.0922	1.0067
H3	1.0746	2.0922		2.9604
H4	1.9531	1.0067	2.9604

Number	Element	Mulliken
1	C	0.077
2	N	-0.567
3	H	0.167
4	H	0.324

	x	y	z	Total
	-2.580	0.966	0.000	2.755
CHELPG
AIM
ESP

<r²>	17.047
(<r²>)^1/2	4.129

Number	Element	Mulliken
1	C	0.050
2	N	-0.568
3	H	0.183
4	H	0.335