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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	-93.939005
Energy at 298.15K	-93.940289
HF Energy	-93.939005
Nuclear repulsion energy	28.156318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3181	6.89
2	A'	2902	2861	58.60
3	A'	1809	1784	19.72
4	A'	985	971	158.94
5	A'	873	861	82.53
6	A"	879	867	4.04

Atom	x (Å)	y (Å)
C1	0.112	0.639
N2	0.112	-0.587
H3	-0.686	1.401
H4	-0.764	-1.129

	C1	N2	H3	H4
C1		1.2257	1.1032	1.9730
N2	1.2257		2.1416	1.0298
H3	1.1032	2.1416		2.5310
H4	1.9730	1.0298	2.5310

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B97D3/cc-pVTZ

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	-93.946030
Energy at 298.15K	-93.947366
HF Energy	-93.946030
Nuclear repulsion energy	28.070890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3344	3297	1.61
2	A'	2945	2903	35.93
3	A'	1748	1723	20.22
4	A'	1183	1166	12.17
5	A'	903	890	204.84
6	A"	956	942	102.48

Atom	x (Å)	y (Å)
C1	-0.001	0.651
N2	-0.001	-0.586
H3	0.913	1.266
H4	-0.903	-1.071

	C1	N2	H3	H4
C1		1.2370	1.1017	1.9442
N2	1.2370		2.0655	1.0243
H3	1.1017	2.0655		2.9601
H4	1.9442	1.0243	2.9601

Number	Element	Mulliken
1	C	-0.102
2	N	-0.146
3	H	0.094
4	H	0.154

	x	y	z	Total
	-2.049	0.252	0.000	2.065
CHELPG
AIM
ESP

	x	y	z
x	2.578	0.091	0.000
y	0.091	4.282	0.000
z	0.000	0.000	1.838

<r²>	16.800
(<r²>)^1/2	4.099