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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	-93.960998
Energy at 298.15K	-93.962268
HF Energy	-93.960998
Nuclear repulsion energy	28.030259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3108	21.50
2	A'	2839	2828	72.96
3	A'	1800	1793	17.28
4	A'	956	952	159.14
5	A'	864	860	92.48
6	A"	865	861	4.74

Atom	x (Å)	y (Å)
C1	0.112	0.642
N2	0.112	-0.587
H3	-0.687	1.411
H4	-0.763	-1.149

	C1	N2	H3	H4
C1		1.2292	1.1087	1.9930
N2	1.2292		2.1519	1.0394
H3	1.1087	2.1519		2.5611
H4	1.9930	1.0394	2.5611

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: BLYP/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	-93.968599
Energy at 298.15K	-93.969932
HF Energy	-93.968599
Nuclear repulsion energy	27.932854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3271	0.97
2	A'	2897	2885	38.74
3	A'	1732	1725	17.32
4	A'	1179	1174	9.88
5	A'	902	899	200.56
6	A"	950	946	112.03

Atom	x (Å)	y (Å)
C1	-0.001	0.655
N2	-0.001	-0.588
H3	0.922	1.265
H4	-0.907	-1.081

	C1	N2	H3	H4
C1		1.2427	1.1066	1.9581
N2	1.2427		2.0700	1.0317
H3	1.1066	2.0700		2.9748
H4	1.9581	1.0317	2.9748

Number	Element	Mulliken
1	C	-0.034
2	N	-0.266
3	H	0.111
4	H	0.188

	x	y	z	Total
	-2.140	0.182	0.000	2.148
CHELPG
AIM
ESP

<r²>	16.942
(<r²>)^1/2	4.116

Number	Element	Mulliken
1	C	-0.070
2	N	-0.263
3	H	0.125
4	H	0.207