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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	-188.847199
Energy at 298.15K	-188.848311
HF Energy	-188.206183
Nuclear repulsion energy	63.503082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3543	37.76
2	A'	1929	1829	318.42
3	A'	1339	1270	0.03
4	A'	1117	1059	187.43
5	A'	619	587	34.67
6	A"	592	561	112.14

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.057	-0.357
O3	1.150	0.187
H4	-0.744	-1.273

	C1	O2	O3	H4
C1		1.3235	1.1775	1.8673
O2	1.3235		2.2735	0.9682
O3	1.1775	2.2735		2.3921
H4	1.8673	0.9682	2.3921

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

using model chemistry: CCSD=FULL/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	-188.849433
Energy at 298.15K	-188.850521
HF Energy	-188.206752
Nuclear repulsion energy	63.241378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3894	3692	129.21
2	A'	1969	1866	232.64
3	A'	1284	1217	255.02
4	A'	1122	1064	66.81
5	A'	637	604	5.02
6	A"	543	515	86.09

Atom	x (Å)	y (Å)
C1	0.000	0.403
O2	-0.939	-0.548
O3	1.163	0.260
H4	-1.795	-0.114

	C1	O2	O3	H4
C1		1.3365	1.1723	1.8681
O2	1.3365		2.2523	0.9594
O3	1.1723	2.2523		2.9820
H4	1.8681	0.9594	2.9820