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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	-93.938240
Energy at 298.15K	-93.939544
HF Energy	-93.938240
Nuclear repulsion energy	28.291234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3341	3341	4.92
2	A'	3022	3022	33.45
3	A'	1886	1886	37.82
4	A'	1048	1048	130.39
5	A'	859	859	115.47
6	A"	933	933	3.82

Atom	x (Å)	y (Å)
C1	0.112	0.633
N2	0.112	-0.587
H3	-0.673	1.400
H4	-0.782	-1.092

	C1	N2	H3	H4
C1		1.2205	1.0972	1.9432
N2	1.2205		2.1368	1.0269
H3	1.0972	2.1368		2.4947
H4	1.9432	1.0269	2.4947

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: M06-2X/6-311G**

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	-93.945497
Energy at 298.15K	-93.946841
HF Energy	-93.945497
Nuclear repulsion energy	28.241374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3450	13.71
2	A'	3052	3052	20.35
3	A'	1854	1854	35.96
4	A'	1202	1202	8.05
5	A'	899	899	253.76
6	A"	992	992	124.56

Atom	x (Å)	y (Å)
C1	0.000	0.645
N2	0.000	-0.583
H3	0.900	1.272
H4	-0.901	-1.064

	C1	N2	H3	H4
C1		1.2278	1.0969	1.9320
N2	1.2278		2.0615	1.0216
H3	1.0969	2.0615		2.9497
H4	1.9320	1.0216	2.9497

Number	Element	Mulliken
1	C	-0.001
2	N	-0.351
3	H	0.137
4	H	0.215

	x	y	z	Total
	-2.268	0.517	0.000	2.326
CHELPG
AIM
ESP

	x	y	z
x	2.132	0.116	0.000
y	0.116	3.896	0.000
z	0.000	0.000	1.430

<r²>	16.680
(<r²>)^1/2	4.084