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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	-188.908262
Energy at 298.15K	-188.909381
HF Energy	-188.908262
Nuclear repulsion energy	63.308222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3471	23.39
2	A'	1921	1847	315.90
3	A'	1319	1268	0.45
4	A'	1128	1085	148.63
5	A'	609	585	33.37
6	A"	618	594	108.92

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.061	-0.344
O3	1.155	0.172
H4	-0.748	-1.273

	C1	O2	O3	H4
C1		1.3213	1.1862	1.8718
O2	1.3213		2.2755	0.9799
O3	1.1862	2.2755		2.3894
H4	1.8718	0.9799	2.3894

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

using model chemistry: PBE1PBE/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	-188.909800
Energy at 298.15K	-188.910887
HF Energy	-188.909800
Nuclear repulsion energy	63.014819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3678	128.03
2	A'	1950	1875	226.58
3	A'	1264	1215	278.25
4	A'	1135	1092	27.69
5	A'	627	602	3.92
6	A"	554	533	87.59

Atom	x (Å)	y (Å)
C1	0.000	0.410
O2	-0.944	-0.537
O3	1.169	0.241
H4	-1.803	-0.090

	C1	O2	O3	H4
C1		1.3373	1.1815	1.8709
O2	1.3373		2.2522	0.9683
O3	1.1815	2.2522		2.9906
H4	1.8709	0.9683	2.9906

Number	Element	Mulliken
1	C	0.144
2	O	-0.139
3	O	-0.167
4	H	0.161

	x	y	z	Total
	-0.989	-1.721	0.000	1.985
CHELPG
AIM
ESP

	x	y	z
x	3.026	0.238	0.000
y	0.238	2.515	0.000
z	0.000	0.000	1.422

<r²>	34.448
(<r²>)^1/2	5.869