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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	-188.871282
Energy at 298.15K
HF Energy	-188.220805
Nuclear repulsion energy	63.191309

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.063	-0.356
O3	1.157	0.185
H4	-0.750	-1.277

	C1	O2	O3	H4
C1		1.3285	1.1847	1.8745
O2	1.3285		2.2848	0.9725
O3	1.1847	2.2848		2.4032
H4	1.8745	0.9725	2.4032

	hartrees
Energy at 0K	-188.874491
Energy at 298.15K	-188.875570
HF Energy	-188.221605
Nuclear repulsion energy	62.975279

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

using model chemistry: MP2/aug-cc-pVQZ

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3631	149.16
2	A'	1898	1802	226.38
3	A'	1247	1184	245.96
4	A'	1108	1053	72.24
5	A'	619	588	4.74
6	A"	553	526	86.54

Atom	x (Å)	y (Å)
C1	0.000	0.408
O2	-0.944	-0.543
O3	1.170	0.250
H4	-1.802	-0.103

	C1	O2	O3	H4
C1		1.3403	1.1801	1.8727
O2	1.3403		2.2581	0.9639
O3	1.1801	2.2581		2.9924
H4	1.8727	0.9639	2.9924