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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	-93.910942
Energy at 298.15K	-93.912237
HF Energy	-93.910942
Nuclear repulsion energy	28.201261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3183	2.42
2	A'	3048	2897	48.66
3	A'	1899	1805	37.93
4	A'	1045	994	121.98
5	A'	849	807	144.65
6	A"	925	879	5.28

Atom	x (Å)	y (Å)
C1	0.112	0.636
N2	0.112	-0.589
H3	-0.674	1.404
H4	-0.782	-1.097

	C1	N2	H3	H4
C1		1.2252	1.0993	1.9497
N2	1.2252		2.1430	1.0277
H3	1.0993	2.1430		2.5035
H4	1.9497	1.0277	2.5035

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	-93.918585
Energy at 298.15K	-93.919927
HF Energy	-93.918585
Nuclear repulsion energy	28.158749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3462	3291	7.88
2	A'	3059	2907	30.04
3	A'	1867	1774	35.48
4	A'	1210	1150	8.57
5	A'	900	855	254.20
6	A"	992	942	117.35

Atom	x (Å)	y (Å)
C1	-0.000	0.648
N2	-0.000	-0.585
H3	0.906	1.270
H4	-0.903	-1.065

	C1	N2	H3	H4
C1		1.2325	1.0990	1.9360
N2	1.2325		2.0641	1.0225
H3	1.0990	2.0641		2.9535
H4	1.9360	1.0225	2.9535

Number	Element	Mulliken
1	C	0.052
2	N	-0.462
3	H	0.134
4	H	0.275

	x	y	z	Total
	-2.211	0.525	0.000	2.273
CHELPG
AIM
ESP

	x	y	z
x	1.974	0.077	0.000
y	0.077	3.825	0.000
z	0.000	0.000	1.198

<r²>	16.610
(<r²>)^1/2	4.076