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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	-93.432491
Energy at 298.15K	-93.433867
HF Energy	-93.432491
Nuclear repulsion energy	28.420697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3577	3255	4.94
2	A'	3182	2896	27.80
3	A'	1720	1565	5.73
4	A'	1236	1125	123.40
5	A'	987	899	44.74
6	A"	1057	962	4.42

Atom	x (Å)	y (Å)
C1	0.113	0.631
N2	0.113	-0.592
H3	-0.667	1.383
H4	-0.797	-1.029

	C1	N2	H3	H4
C1		1.2227	1.0833	1.8926
N2	1.2227		2.1233	1.0092
H3	1.0833	2.1233		2.4155
H4	1.8926	1.0092	2.4155

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HF/cc-pVTZ

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	-93.437820
Energy at 298.15K	-93.439210
HF Energy	-93.437820
Nuclear repulsion energy	28.433589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3336	11.97
2	A'	3218	2929	18.14
3	A'	1746	1589	21.85
4	A'	1301	1184	16.05
5	A'	1014	923	178.11
6	A"	1086	988	100.44

Atom	x (Å)	y (Å)
C1	0.004	0.637
N2	0.004	-0.587
H3	0.860	1.297
H4	-0.907	-1.012

	C1	N2	H3	H4
C1		1.2242	1.0815	1.8843
N2	1.2242		2.0698	1.0051
H3	1.0815	2.0698		2.9083
H4	1.8843	1.0051	2.9083

Number	Element	Mulliken
1	C	-0.063
2	N	-0.243
3	H	0.128
4	H	0.179

	x	y	z	Total
	-2.160	0.936	0.000	2.355
CHELPG
AIM
ESP

	x	y	z
x	2.293	0.003	0.000
y	0.003	3.781	0.000
z	0.000	0.000	1.776

<r²>	16.568
(<r²>)^1/2	4.070