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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	-93.933011
Energy at 298.15K	-93.934315
HF Energy	-93.933011
Nuclear repulsion energy	28.287723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3337	1.88
2	A'	3032	3032	41.75
3	A'	1887	1887	38.58
4	A'	1053	1053	133.83
5	A'	868	868	126.54
6	A"	932	932	5.69

Atom	x (Å)	y (Å)
C1	0.112	0.634
N2	0.112	-0.586
H3	-0.679	1.396
H4	-0.778	-1.098

	C1	N2	H3	H4
C1		1.2205	1.0978	1.9477
N2	1.2205		2.1339	1.0269
H3	1.0978	2.1339		2.4956
H4	1.9477	1.0269	2.4956

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	-93.940815
Energy at 298.15K	-93.942165
HF Energy	-93.940815
Nuclear repulsion energy	28.240814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3450	6.95
2	A'	3071	3071	24.99
3	A'	1853	1853	37.07
4	A'	1226	1226	11.57
5	A'	918	918	263.93
6	A"	1000	1000	131.54

Atom	x (Å)	y (Å)
C1	-0.001	0.646
N2	-0.001	-0.582
H3	0.905	1.265
H4	-0.899	-1.068

	C1	N2	H3	H4
C1		1.2280	1.0969	1.9352
N2	1.2280		2.0568	1.0213
H3	1.0969	2.0568		2.9489
H4	1.9352	1.0213	2.9489

Number	Element	Mulliken
1	C	-0.067
2	N	-0.473
3	H	0.223
4	H	0.317

	x	y	z	Total
	-2.346	0.507	0.000	2.400
CHELPG
AIM
ESP

	x	y	z
x	2.090	0.121	0.000
y	0.121	3.874	0.000
z	0.000	0.000	1.383

<r²>	16.705
(<r²>)^1/2	4.087