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

	hartrees
Energy at 0K	-188.984166
Energy at 298.15K	-188.985276
HF Energy	-188.984166
Nuclear repulsion energy	63.517352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3635	3494	21.58
2	A'	1908	1834	330.03
3	A'	1311	1260	0.02
4	A'	1108	1065	159.17
5	A'	608	584	33.28
6	A"	605	582	107.72

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.056	-0.350
O3	1.152	0.182
H4	-0.763	-1.279

	C1	O2	O3	H4
C1		1.3174	1.1797	1.8778
O2	1.3174		2.2715	0.9737
O3	1.1797	2.2715		2.4086
H4	1.8778	0.9737	2.4086

All results from a given calculation for HOCO (Hydrocarboxyl radical)

using model chemistry: HSEh1PBE/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	-188.986411
Energy at 298.15K	-188.987501
HF Energy	-188.986411
Nuclear repulsion energy	63.262022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3847	3698	127.02
2	A'	1944	1868	237.20
3	A'	1256	1207	267.03
4	A'	1125	1081	47.60
5	A'	630	606	4.11
6	A"	554	533	86.34

Atom	x (Å)	y (Å)
C1	0.000	0.405
O2	-0.939	-0.540
O3	1.164	0.250
H4	-1.802	-0.113

	C1	O2	O3	H4
C1		1.3329	1.1746	1.8747
O2	1.3329		2.2472	0.9625
O3	1.1746	2.2472		2.9881
H4	1.8747	0.9625	2.9881

Number	Element	Mulliken
1	C	0.171
2	O	-0.191
3	O	-0.188
4	H	0.208

	x	y	z	Total
	-1.083	-1.705	0.000	2.020
CHELPG
AIM
ESP

	x	y	z
x	3.432	0.236	0.000
y	0.236	2.932	0.000
z	0.000	0.000	1.873

<r²>	34.536
(<r²>)^1/2	5.877