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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	-189.067193
Energy at 298.15K	-189.068279
HF Energy	-188.852021
Nuclear repulsion energy	63.199012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3474	28.29
2	A'	1847	1772	315.82
3	A'	1301	1248	0.28
4	A'	1072	1029	178.14
5	A'	600	576	31.62
6	A"	582	559	105.74

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.061	-0.356
O3	1.157	0.186
H4	-0.764	-1.284

	C1	O2	O3	H4
C1		1.3268	1.1844	1.8863
O2	1.3268		2.2834	0.9746
O3	1.1844	2.2834		2.4193
H4	1.8863	0.9746	2.4193

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

using model chemistry: B2PLYP=FULL/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	-189.070255
Energy at 298.15K	-189.071326
HF Energy	-188.854377
Nuclear repulsion energy	62.958701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3653	131.38
2	A'	1884	1808	227.79
3	A'	1243	1193	237.83
4	A'	1083	1039	78.56
5	A'	618	593	4.89
6	A"	545	523	85.48

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.943	-0.545
O3	1.169	0.253
H4	-1.807	-0.118

	C1	O2	O3	H4
C1		1.3417	1.1793	1.8828
O2	1.3417		2.2578	0.9643
O3	1.1793	2.2578		2.9995
H4	1.8828	0.9643	2.9995