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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	-16.622434
Energy at 298.15K	-16.623670
HF Energy	-16.622434
Nuclear repulsion energy	15.319545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3217	4.82
2	A'	2970	2876	70.21
3	A'	1784	1728	25.85
4	A'	961	931	72.48
5	A'	756	732	255.37
6	A"	886	858	7.71

Atom	x (Å)	y (Å)
C1	0.107	0.660
N2	0.107	-0.594
H3	-0.686	1.441
H4	-0.704	-1.242

	C1	N2	H3	H4
C1		1.2548	1.1126	2.0677
N2	1.2548		2.1846	1.0375
H3	1.1126	2.1846		2.6832
H4	2.0677	1.0375	2.6832

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3LYP/CEP-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	-16.633115
Energy at 298.15K	-16.634445
HF Energy	-16.633115
Nuclear repulsion energy	15.289741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3452	3343	1.48
2	A'	3063	2967	36.07
3	A'	1705	1652	26.00
4	A'	1177	1140	10.68
5	A'	887	859	277.27
6	A"	979	948	166.24

Atom	x (Å)	y (Å)
C1	-0.002	0.672
N2	-0.002	-0.598
H3	0.911	1.299
H4	-0.881	-1.140

	C1	N2	H3	H4
C1		1.2701	1.1078	2.0135
N2	1.2701		2.1056	1.0323
H3	1.1078	2.1056		3.0263
H4	2.0135	1.0323	3.0263

Number	Element	Mulliken
1	C	-0.372
2	N	-0.074
3	H	0.187
4	H	0.259

	x	y	z	Total
	-2.836	0.260	0.000	2.848
CHELPG
AIM
ESP

	x	y	z
x	1.707	0.254	0.000
y	0.254	4.201	0.000
z	0.000	0.000	1.358

<r²>	15.690
(<r²>)^1/2	3.961