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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	-93.929858
Energy at 298.15K	-93.931150
HF Energy	-93.929858
Nuclear repulsion energy	28.184374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3265	3.05
2	A'	3027	2884	44.28
3	A'	1878	1789	47.67
4	A'	1029	980	112.99
5	A'	849	809	148.65
6	A"	914	871	5.85

Atom	x (Å)	y (Å)
C1	0.111	0.639
N2	0.111	-0.587
H3	-0.685	1.397
H4	-0.762	-1.123

	C1	N2	H3	H4
C1		1.2261	1.0995	1.9664
N2	1.2261		2.1378	1.0243
H3	1.0995	2.1378		2.5209
H4	1.9664	1.0243	2.5209

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: wB97X-D/cc-pVDZ

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	-93.938444
Energy at 298.15K	-93.939786
HF Energy	-93.938444
Nuclear repulsion energy	28.128692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3361	14.40
2	A'	3079	2933	19.69
3	A'	1833	1746	42.64
4	A'	1197	1140	11.70
5	A'	899	857	240.53
6	A"	983	936	135.09

Atom	x (Å)	y (Å)
C1	-0.000	0.649
N2	-0.000	-0.585
H3	0.901	1.274
H4	-0.896	-1.073

	C1	N2	H3	H4
C1		1.2344	1.0965	1.9412
N2	1.2344		2.0661	1.0198
H3	1.0965	2.0661		2.9558
H4	1.9412	1.0198	2.9558

Number	Element	Mulliken
1	C	-0.090
2	N	-0.358
3	H	0.156
4	H	0.292

	x	y	z	Total
	-2.498	0.467	0.000	2.541
CHELPG
AIM
ESP

	x	y	z
x	2.369	0.064	0.000
y	0.064	4.364	0.000
z	0.000	0.000	1.753

<r²>	16.893
(<r²>)^1/2	4.110