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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	-188.664501
Energy at 298.15K	-188.665583
HF Energy	-188.159538
Nuclear repulsion energy	62.470009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3647	3497	48.05
2	A'	1828	1753	314.52
3	A'	1296	1242	0.88
4	A'	1065	1021	192.20
5	A'	595	570	27.82
6	A"	583	559	107.15

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.076	-0.361
O3	1.170	0.186
H4	-0.754	-1.285

	C1	O2	O3	H4
C1		1.3453	1.1988	1.8892
O2	1.3453		2.3119	0.9790
O3	1.1988	2.3119		2.4227
H4	1.8892	0.9790	2.4227

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

using model chemistry: MP2/aug-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	-188.667788
Energy at 298.15K	-188.668850
HF Energy	-188.160279
Nuclear repulsion energy	62.268976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3634	134.07
2	A'	1859	1783	217.89
3	A'	1245	1194	235.48
4	A'	1078	1034	80.70
5	A'	602	577	4.57
6	A"	548	525	86.69

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-0.956	-0.548
O3	1.183	0.249
H4	-1.816	-0.097

	C1	O2	O3	H4
C1		1.3569	1.1944	1.8866
O2	1.3569		2.2826	0.9708
O3	1.1944	2.2826		3.0185
H4	1.8866	0.9708	3.0185