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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	-188.665112
Energy at 298.15K	-188.666202
HF Energy	-188.161166
Nuclear repulsion energy	62.831847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3578	44.59
2	A'	1899	1832	354.01
3	A'	1327	1280	1.02
4	A'	1087	1048	203.81
5	A'	609	588	31.01
6	A"	573	553	114.01

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.068	-0.367
O3	1.161	0.194
H4	-0.748	-1.288

	C1	O2	O3	H4
C1		1.3415	1.1878	1.8872
O2	1.3415		2.2983	0.9745
O3	1.1878	2.2983		2.4164
H4	1.8872	0.9745	2.4164

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

using model chemistry: CCD/aug-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	-188.668145
Energy at 298.15K	-188.669211
HF Energy	-188.162067
Nuclear repulsion energy	62.619679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3848	3711	123.27
2	A'	1935	1866	254.82
3	A'	1281	1235	242.39
4	A'	1085	1046	86.00
5	A'	617	595	4.07
6	A"	535	516	86.02

Atom	x (Å)	y (Å)
C1	0.000	0.411
O2	-0.947	-0.555
O3	1.174	0.261
H4	-1.811	-0.121

	C1	O2	O3	H4
C1		1.3528	1.1831	1.8880
O2	1.3528		2.2722	0.9665
O3	1.1831	2.2722		3.0092
H4	1.8880	0.9665	3.0092