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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	-16.202291
Energy at 298.15K	-16.203642
HF Energy	-16.202291
Nuclear repulsion energy	15.352336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3195	1.98
2	A'	3222	2940	21.57
3	A'	1451	1324	15.21
4	A'	1179	1076	83.54
5	A'	956	872	67.14
6	A"	1002	915	6.95

Atom	x (Å)	y (Å)
C1	0.111	0.662
N2	0.111	-0.612
H3	-0.662	1.422
H4	-0.780	-1.104

	C1	N2	H3	H4
C1		1.2741	1.0846	1.9780
N2	1.2741		2.1766	1.0181
H3	1.0846	2.1766		2.5291
H4	1.9780	1.0181	2.5291

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HF/CEP-121G

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	-16.208738
Energy at 298.15K	-16.210117
HF Energy	-16.208738
Nuclear repulsion energy	15.406205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3309	3.42
2	A'	3287	2999	8.39
3	A'	1465	1337	3.77
4	A'	1275	1164	22.41
5	A'	998	911	179.42
6	A"	1069	975	113.68

Atom	x (Å)	y (Å)
C1	0.003	0.666
N2	0.003	-0.607
H3	0.858	1.326
H4	-0.895	-1.073

	C1	N2	H3	H4
C1		1.2720	1.0800	1.9571
N2	1.2720		2.1129	1.0121
H3	1.0800	2.1129		2.9712
H4	1.9571	1.0121	2.9712

Number	Element	Mulliken
1	C	-0.110
2	N	-0.286
3	H	0.138
4	H	0.258

	x	y	z	Total
	-2.680	1.012	0.000	2.865
CHELPG
AIM
ESP

	x	y	z
x	1.902	0.042	0.000
y	0.042	3.795	0.000
z	0.000	0.000	1.418

<r²>	15.722
(<r²>)^1/2	3.965