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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-114.316326
Energy at 298.15K	-114.317747
HF Energy	-114.316326
Nuclear repulsion energy	30.832127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3622	77.43
2	A'	2855	2739	153.97
3	A'	1523	1461	22.30
4	A'	1373	1317	76.23
5	A'	1227	1177	124.24
6	A"	1120	1074	122.86

Atom	x (Å)	y (Å)
C1	0.011	0.739
O2	0.011	-0.567
H3	-1.083	0.969
H4	0.928	-0.869

	C1	O2	H3	H4
C1		1.3056	1.1185	1.8509
O2	1.3056		1.8862	0.9656
H3	1.1185	1.8862		2.7250
H4	1.8509	0.9656	2.7250

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBE1PBE/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	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	-114.307494
Energy at 298.15K	-114.308901
HF Energy	-114.307494
Nuclear repulsion energy	30.762600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3460	22.73
2	A'	2751	2639	234.60
3	A'	1481	1421	52.52
4	A'	1374	1318	73.47
5	A'	1218	1169	21.22
6	A"	1032	990	35.48

Atom	x (Å)	y (Å)
C1	0.122	0.738
O2	0.122	-0.563
H3	-0.955	1.065
H4	-0.755	-0.985

	C1	O2	H3	H4
C1		1.3010	1.1262	1.9326
O2	1.3010		1.9527	0.9727
H3	1.1262	1.9527		2.0595
H4	1.9326	0.9727	2.0595

Number	Element	Mulliken
1	C	-0.150
2	O	-0.219
3	H	0.091
4	H	0.277

	x	y	z	Total
	0.245	-1.648	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	2.539	-0.536	0.000
y	-0.536	2.542	0.000
z	0.000	0.000	1.595

<r²>	17.169
(<r²>)^1/2	4.144