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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	-188.683165
Energy at 298.15K	-188.684249
HF Energy	-188.162072
Nuclear repulsion energy	62.751561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3671	34.05
2	A'	1870	1870	329.76
3	A'	1320	1320	0.96
4	A'	1073	1073	193.81
5	A'	602	602	30.69
6	A"	572	572	108.54

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.070	-0.364
O3	1.163	0.191
H4	-0.750	-1.286

	C1	O2	O3	H4
C1		1.3416	1.1909	1.8873
O2	1.3416		2.3011	0.9757
O3	1.1909	2.3011		2.4175
H4	1.8873	0.9757	2.4175

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

using model chemistry: CCSD=FULL/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	-188.685848
Energy at 298.15K	-188.686908
HF Energy	-188.162832
Nuclear repulsion energy	62.522124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3824	117.55
2	A'	1909	1909	243.63
3	A'	1274	1274	234.78
4	A'	1069	1069	86.05
5	A'	613	613	5.15
6	A"	530	530	83.56

Atom	x (Å)	y (Å)
C1	0.000	0.411
O2	-0.949	-0.554
O3	1.176	0.260
H4	-1.812	-0.118

	C1	O2	O3	H4
C1		1.3543	1.1857	1.8879
O2	1.3543		2.2763	0.9671
O3	1.1857	2.2763		3.0122
H4	1.8879	0.9671	3.0122