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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	-188.766092
Energy at 298.15K	-188.767186
HF Energy	-188.198623
Nuclear repulsion energy	63.300720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3512	29.09
2	A'	1913	1813	335.53
3	A'	1327	1257	0.61
4	A'	1103	1045	201.33
5	A'	621	588	36.96
6	A"	568	538	130.62

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.059	-0.360
O3	1.152	0.186
H4	-0.739	-1.278

	C1	O2	O3	H4
C1		1.3301	1.1805	1.8749
O2	1.3301		2.2773	0.9727
O3	1.1805	2.2773		2.3915
H4	1.8749	0.9727	2.3915

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

using model chemistry: CCSD=FULL/TZVP

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	-188.769109
Energy at 298.15K	-188.770177
HF Energy	-188.199406
Nuclear repulsion energy	63.031343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3869	3666	116.35
2	A'	1951	1848	242.78
3	A'	1277	1210	249.74
4	A'	1098	1041	80.33
5	A'	632	599	6.16
6	A"	526	499	99.64

Atom	x (Å)	y (Å)
C1	0.000	0.408
O2	-0.941	-0.551
O3	1.166	0.259
H4	-1.800	-0.116

	C1	O2	O3	H4
C1		1.3432	1.1753	1.8751
O2	1.3432		2.2569	0.9635
O3	1.1753	2.2569		2.9899
H4	1.8751	0.9635	2.9899