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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	-93.880024
Energy at 298.15K	-93.881295
HF Energy	-93.880024
Nuclear repulsion energy	28.099957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3157	12.50
2	A'	2878	2858	61.68
3	A'	1814	1802	17.90
4	A'	958	952	156.42
5	A'	850	844	91.65
6	A"	874	868	3.93

Atom	x (Å)	y (Å)
C1	0.111	0.639
N2	0.111	-0.587
H3	-0.683	1.411
H4	-0.764	-1.140

	C1	N2	H3	H4
C1		1.2262	1.1075	1.9834
N2	1.2262		2.1499	1.0359
H3	1.1075	2.1499		2.5524
H4	1.9834	1.0359	2.5524

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBEPBEultrafine/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	-93.887024
Energy at 298.15K	-93.888353
HF Energy	-93.887024
Nuclear repulsion energy	28.018594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3300	2.01
2	A'	2925	2905	33.47
3	A'	1755	1743	19.37
4	A'	1160	1152	11.23
5	A'	888	882	204.26
6	A"	950	943	102.63

Atom	x (Å)	y (Å)
C1	-0.001	0.652
N2	-0.001	-0.586
H3	0.915	1.271
H4	-0.905	-1.078

	C1	N2	H3	H4
C1		1.2379	1.1058	1.9514
N2	1.2379		2.0710	1.0292
H3	1.1058	2.0710		2.9715
H4	1.9514	1.0292	2.9715

Number	Element	Mulliken
1	C	-0.103
2	N	-0.142
3	H	0.094
4	H	0.152

	x	y	z	Total
	-2.055	0.198	0.000	2.064
CHELPG
AIM
ESP

	x	y	z
x	2.638	0.103	0.000
y	0.103	4.368	0.000
z	0.000	0.000	1.840

<r²>	16.907
(<r²>)^1/2	4.112