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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	-93.852393
Energy at 298.15K	-93.853679
HF Energy	-93.852393
Nuclear repulsion energy	28.183145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3234	1.73
2	A'	3024	2889	47.53
3	A'	1880	1796	42.91
4	A'	1018	972	113.74
5	A'	844	807	144.89
6	A"	911	870	5.60

Atom	x (Å)	y (Å)
C1	0.111	0.638
N2	0.111	-0.588
H3	-0.675	1.408
H4	-0.764	-1.123

	C1	N2	H3	H4
C1		1.2256	1.0999	1.9667
N2	1.2256		2.1445	1.0258
H3	1.0999	2.1445		2.5330
H4	1.9667	1.0258	2.5330

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBE1PBE/6-31+G**

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	-93.860930
Energy at 298.15K	-93.862269
HF Energy	-93.860930
Nuclear repulsion energy	28.132292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3351	13.26
2	A'	3082	2945	19.41
3	A'	1835	1753	39.43
4	A'	1193	1139	12.30
5	A'	899	858	233.52
6	A"	982	938	131.92

Atom	x (Å)	y (Å)
C1	-0.000	0.649
N2	-0.000	-0.586
H3	0.898	1.279
H4	-0.896	-1.073

	C1	N2	H3	H4
C1		1.2344	1.0974	1.9415
N2	1.2344		2.0697	1.0205
H3	1.0974	2.0697		2.9589
H4	1.9415	1.0205	2.9589

Number	Element	Mulliken
1	C	-0.101
2	N	-0.349
3	H	0.159
4	H	0.290

	x	y	z	Total
	-2.451	0.455	0.000	2.493
CHELPG
AIM
ESP

	x	y	z
x	2.393	0.078	0.000
y	0.078	4.388	0.000
z	0.000	0.000	1.737

<r²>	16.930
(<r²>)^1/2	4.115