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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	-93.950422
Energy at 298.15K	-93.951723
HF Energy	-93.950422
Nuclear repulsion energy	28.342730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	3192	6.04
2	A'	3030	2894	32.02
3	A'	1884	1799	39.70
4	A'	1039	993	135.59
5	A'	854	816	115.56
6	A"	928	887	3.75

Atom	x (Å)	y (Å)
C1	0.112	0.633
N2	0.112	-0.585
H3	-0.675	1.395
H4	-0.776	-1.098

	C1	N2	H3	H4
C1		1.2180	1.0955	1.9454
N2	1.2180		2.1307	1.0251
H3	1.0955	2.1307		2.4952
H4	1.9454	1.0251	2.4952

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: M06-2X/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	-93.957119
Energy at 298.15K	-93.958462
HF Energy	-93.957119
Nuclear repulsion energy	28.293189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3439	3285	16.02
2	A'	3045	2908	20.38
3	A'	1849	1766	37.58
4	A'	1192	1138	9.24
5	A'	896	855	251.90
6	A"	987	943	112.83

Atom	x (Å)	y (Å)
C1	0.000	0.644
N2	0.000	-0.581
H3	0.896	1.274
H4	-0.897	-1.067

	C1	N2	H3	H4
C1		1.2251	1.0952	1.9315
N2	1.2251		2.0605	1.0202
H3	1.0952	2.0605		2.9486
H4	1.9315	1.0202	2.9486

Number	Element	Mulliken
1	C	-0.092
2	N	-0.221
3	H	0.122
4	H	0.192

	x	y	z	Total
	-2.151	0.481	0.000	2.204
CHELPG
AIM
ESP

	x	y	z
x	2.490	0.107	0.000
y	0.107	4.099	0.000
z	0.000	0.000	1.817

<r²>	16.696
(<r²>)^1/2	4.086