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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	-93.884124
Energy at 298.15K	-93.885390
HF Energy	-93.884124
Nuclear repulsion energy	28.104039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3147	11.01
2	A'	2883	2848	56.65
3	A'	1814	1792	21.28
4	A'	956	944	149.27
5	A'	846	836	93.85
6	A"	873	862	4.07

Atom	x (Å)	y (Å)
C1	0.111	0.640
N2	0.111	-0.587
H3	-0.687	1.407
H4	-0.762	-1.142

	C1	N2	H3	H4
C1		1.2267	1.1069	1.9843
N2	1.2267		2.1477	1.0345
H3	1.1069	2.1477		2.5503
H4	1.9843	1.0345	2.5503

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBEPBE/Def2TZVPP

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	-93.891441
Energy at 298.15K	-93.892767
HF Energy	-93.891441
Nuclear repulsion energy	28.032538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3331	3291	2.47
2	A'	2938	2902	28.82
3	A'	1757	1736	21.39
4	A'	1157	1143	12.31
5	A'	887	876	202.98
6	A"	949	937	102.13

Atom	x (Å)	y (Å)
C1	-0.001	0.651
N2	-0.001	-0.585
H3	0.910	1.275
H4	-0.900	-1.084

	C1	N2	H3	H4
C1		1.2367	1.1042	1.9542
N2	1.2367		2.0717	1.0279
H3	1.1042	2.0717		2.9735
H4	1.9542	1.0279	2.9735

Number	Element	Mulliken
1	C	-0.113
2	N	-0.174
3	H	0.111
4	H	0.176

	x	y	z	Total
	-2.100	0.201	0.000	2.109
CHELPG
AIM
ESP

	x	y	z
x	2.772	0.124	0.000
y	0.124	4.581	0.000
z	0.000	0.000	1.976

<r²>	16.984
(<r²>)^1/2	4.121