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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	-93.929612
Energy at 298.15K	-93.930906
HF Energy	-93.929612
Nuclear repulsion energy	28.160522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3332	5.87
2	A'	3048	3048	35.76
3	A'	1872	1872	46.60
4	A'	1035	1035	130.23
5	A'	851	851	109.98
6	A"	904	904	2.52

Atom	x (Å)	y (Å)
C1	0.113	0.637
N2	0.113	-0.590
H3	-0.681	1.403
H4	-0.786	-1.092

	C1	N2	H3	H4
C1		1.2268	1.1036	1.9482
N2	1.2268		2.1455	1.0294
H3	1.1036	2.1455		2.4970
H4	1.9482	1.0294	2.4970

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: M06-2X/aug-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	-93.937011
Energy at 298.15K	-93.938346
HF Energy	-93.937011
Nuclear repulsion energy	28.126886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3439	3439	19.67
2	A'	3049	3049	18.75
3	A'	1844	1844	42.46
4	A'	1172	1172	12.30
5	A'	885	885	243.35
6	A"	970	970	110.83

Atom	x (Å)	y (Å)
C1	0.000	0.647
N2	0.000	-0.585
H3	0.901	1.284
H4	-0.902	-1.070

	C1	N2	H3	H4
C1		1.2326	1.1031	1.9395
N2	1.2326		2.0748	1.0242
H3	1.1031	2.0748		2.9648
H4	1.9395	1.0242	2.9648

Number	Element	Mulliken
1	C	0.306
2	N	-0.096
3	H	-0.194
4	H	-0.017

	x	y	z	Total
	-2.178	0.525	0.000	2.240
CHELPG
AIM
ESP

	x	y	z
x	3.019	0.150	0.000
y	0.150	4.488	0.000
z	0.000	0.000	2.352

<r²>	16.925
(<r²>)^1/2	4.114