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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	-188.820973
Energy at 298.15K	-188.822067
HF Energy	-188.208713
Nuclear repulsion energy	63.285000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3537	38.75
2	A'	1899	1815	338.22
3	A'	1327	1268	0.10
4	A'	1102	1053	196.21
5	A'	613	586	33.69
6	A"	573	548	110.75

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.060	-0.360
O3	1.154	0.189
H4	-0.748	-1.279

	C1	O2	O3	H4
C1		1.3287	1.1810	1.8758
O2	1.3287		2.2811	0.9710
O3	1.1810	2.2811		2.4026
H4	1.8758	0.9710	2.4026

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

using model chemistry: CCSD/aug-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	-188.823685
Energy at 298.15K	-188.824757
HF Energy	-188.209627
Nuclear repulsion energy	63.061082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3686	128.78
2	A'	1941	1855	252.26
3	A'	1275	1219	250.33
4	A'	1104	1055	74.69
5	A'	628	600	5.01
6	A"	531	508	84.57

Atom	x (Å)	y (Å)
C1	0.000	0.406
O2	-0.941	-0.549
O3	1.166	0.259
H4	-1.802	-0.119

	C1	O2	O3	H4
C1		1.3410	1.1756	1.8765
O2	1.3410		2.2570	0.9622
O3	1.1756	2.2570		2.9918
H4	1.8765	0.9622	2.9918