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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	-188.679211
Energy at 298.15K	-188.680287
HF Energy	-188.161386
Nuclear repulsion energy	62.597059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3662	32.32
2	A'	1829	1829	306.95
3	A'	1315	1315	1.23
4	A'	1061	1061	188.17
5	A'	595	595	30.35
6	A"	569	569	107.08

Atom	x (Å)	y (Å)
C1	0.000	0.449
O2	-1.072	-0.363
O3	1.166	0.187
H4	-0.751	-1.285

	C1	O2	O3	H4
C1		1.3447	1.1953	1.8893
O2	1.3447		2.3053	0.9766
O3	1.1953	2.3053		2.4174
H4	1.8893	0.9766	2.4174

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

using model chemistry: QCISD/daug-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	-188.681928
Energy at 298.15K
HF Energy	-188.162128
Nuclear repulsion energy	62.364861

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-0.952	-0.554
O3	1.179	0.257
H4	-1.815	-0.114

	C1	O2	O3	H4
C1		1.3576	1.1897	1.8904
O2	1.3576		2.2807	0.9681
O3	1.1897	2.2807		3.0174
H4	1.8904	0.9681	3.0174