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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	-93.849260
Energy at 298.15K	-93.850559
HF Energy	-93.849260
Nuclear repulsion energy	28.178926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3171	4.36
2	A'	3026	2877	59.38
3	A'	1888	1795	28.46
4	A'	1038	988	136.30
5	A'	886	843	118.98
6	A"	921	876	6.68

Atom	x (Å)	y (Å)
C1	0.111	0.637
N2	0.111	-0.589
H3	-0.673	1.408
H4	-0.775	-1.109

	C1	N2	H3	H4
C1		1.2257	1.1005	1.9584
N2	1.2257		2.1457	1.0282
H3	1.1005	2.1457		2.5197
H4	1.9584	1.0282	2.5197

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HSEh1PBE/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	-93.857372
Energy at 298.15K	-93.858719
HF Energy	-93.857372
Nuclear repulsion energy	28.117106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3293	2.64
2	A'	3074	2923	33.62
3	A'	1841	1750	28.73
4	A'	1227	1167	12.12
5	A'	927	882	223.56
6	A"	994	945	115.26

Atom	x (Å)	y (Å)
C1	-0.000	0.649
N2	-0.000	-0.586
H3	0.908	1.268
H4	-0.906	-1.061

	C1	N2	H3	H4
C1		1.2354	1.0988	1.9355
N2	1.2354		2.0646	1.0225
H3	1.0988	2.0646		2.9521
H4	1.9355	1.0225	2.9521

Number	Element	Mulliken
1	C	-0.011
2	N	-0.496
3	H	0.175
4	H	0.332

	x	y	z	Total
	-2.228	0.460	0.000	2.275
CHELPG
AIM
ESP

	x	y	z
x	1.926	0.045	0.000
y	0.045	3.788	0.000
z	0.000	0.000	1.183

<r²>	16.620
(<r²>)^1/2	4.077