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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	-188.746589
Energy at 298.15K	-188.747721
HF Energy	-188.206179
Nuclear repulsion energy	63.944187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3865	3563	62.68
2	A'	1985	1830	403.37
3	A'	1354	1248	0.74
4	A'	1160	1070	211.25
5	A'	636	587	40.00
6	A"	603	555	126.05

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.048	-0.357
O3	1.143	0.190
H4	-0.755	-1.271

	C1	O2	O3	H4
C1		1.3135	1.1688	1.8659
O2	1.3135		2.2582	0.9606
O3	1.1688	2.2582		2.3954
H4	1.8659	0.9606	2.3954

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

using model chemistry: CISD/6-311+G(3df,2p)

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	-188.748926
Energy at 298.15K	-188.750034
HF Energy	-188.207158
Nuclear repulsion energy	63.723009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4013	3699	157.75
2	A'	2026	1868	306.45
3	A'	1311	1208	294.20
4	A'	1160	1070	50.82
5	A'	655	604	4.80
6	A"	552	509	88.87

Atom	x (Å)	y (Å)
C1	0.000	0.398
O2	-0.932	-0.543
O3	1.156	0.261
H4	-1.791	-0.132

	C1	O2	O3	H4
C1		1.3241	1.1636	1.8673
O2	1.3241		2.2368	0.9524
O3	1.1636	2.2368		2.9723
H4	1.8673	0.9524	2.9723