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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	-114.328913
Energy at 298.15K	-114.330332
HF Energy	-114.328913
Nuclear repulsion energy	30.857028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3609	76.12
2	A'	2849	2738	149.95
3	A'	1510	1451	20.21
4	A'	1367	1314	75.60
5	A'	1220	1172	133.12
6	A"	1103	1060	117.95

Atom	x (Å)	y (Å)
C1	0.011	0.738
O2	0.011	-0.566
H3	-1.080	0.974
H4	0.928	-0.870

	C1	O2	H3	H4
C1		1.3040	1.1166	1.8510
O2	1.3040		1.8880	0.9658
H3	1.1166	1.8880		2.7267
H4	1.8510	0.9658	2.7267

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBE1PBE/cc-pVTZ

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	-114.321617
Energy at 298.15K	-114.323025
HF Energy	-114.321617
Nuclear repulsion energy	30.780606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3467	19.49
2	A'	2764	2656	212.43
3	A'	1476	1418	50.40
4	A'	1371	1317	68.94
5	A'	1230	1182	28.53
6	A"	1030	990	28.61

Atom	x (Å)	y (Å)
C1	0.122	0.737
O2	0.122	-0.564
H3	-0.951	1.068
H4	-0.755	-0.983

	C1	O2	H3	H4
C1		1.3007	1.1228	1.9305
O2	1.3007		1.9528	0.9722
H3	1.1228	1.9528		2.0600
H4	1.9305	0.9722	2.0600

Number	Element	Mulliken
1	C	-0.189
2	O	-0.124
3	H	0.071
4	H	0.242

	x	y	z	Total
	0.182	-1.678	0.000	1.687
CHELPG
AIM
ESP

	x	y	z
x	2.833	-0.457	0.000
y	-0.457	2.802	0.000
z	0.000	0.000	1.897

<r²>	17.222
(<r²>)^1/2	4.150