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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	-93.873132
Energy at 298.15K	-93.874411
HF Energy	-93.873132
Nuclear repulsion energy	28.080186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3375	0.89
2	A'	3044	3044	44.22
3	A'	1906	1906	35.29
4	A'	1001	1001	63.69
5	A'	807	807	290.60
6	A"	949	949	17.60

Atom	x (Å)	y (Å)
C1	0.104	0.647
N2	0.104	-0.580
H3	-0.674	1.422
H4	-0.677	-1.245

	C1	N2	H3	H4
C1		1.2279	1.0981	2.0467
N2	1.2279		2.1486	1.0249
H3	1.0981	2.1486		2.6669
H4	2.0467	1.0249	2.6669

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: M06-2X/6-31G

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	-93.881199
Energy at 298.15K	-93.882548
HF Energy	-93.881199
Nuclear repulsion energy	27.994808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3515	8.95
2	A'	3108	3108	23.41
3	A'	1830	1830	28.76
4	A'	1202	1202	9.80
5	A'	922	922	278.28
6	A"	1010	1010	155.17

Atom	x (Å)	y (Å)
C1	-0.003	0.657
N2	-0.003	-0.583
H3	0.890	1.290
H4	-0.850	-1.153

	C1	N2	H3	H4
C1		1.2404	1.0949	1.9990
N2	1.2404		2.0755	1.0210
H3	1.0949	2.0755		3.0000
H4	1.9990	1.0210	3.0000

Number	Element	Mulliken
1	C	0.019
2	N	-0.490
3	H	0.155
4	H	0.317

	x	y	z	Total
	-2.547	0.132	0.000	2.550
CHELPG
AIM
ESP

	x	y	z
x	1.682	0.065	0.000
y	0.065	4.055	0.000
z	0.000	0.000	1.059

<r²>	16.897
(<r²>)^1/2	4.111