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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	-188.613117
Energy at 298.15K	-188.614211
HF Energy	-188.138723
Nuclear repulsion energy	62.952373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3549	47.32
2	A'	1932	1820	386.32
3	A'	1320	1244	0.46
4	A'	1117	1053	219.51
5	A'	612	576	38.03
6	A"	582	548	142.14

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.065	-0.360
O3	1.160	0.187
H4	-0.761	-1.284

	C1	O2	O3	H4
C1		1.3352	1.1887	1.8895
O2	1.3352		2.2915	0.9731
O3	1.1887	2.2915		2.4197
H4	1.8895	0.9731	2.4197

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

using model chemistry: CCD/6-31+G**

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	-188.615904
Energy at 298.15K	-188.616973
HF Energy	-188.138982
Nuclear repulsion energy	62.727174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3903	3678	131.51
2	A'	1968	1855	270.38
3	A'	1277	1203	269.92
4	A'	1116	1052	75.97
5	A'	620	585	4.64
6	A"	540	509	104.53

Atom	x (Å)	y (Å)
C1	0.000	0.411
O2	-0.947	-0.548
O3	1.173	0.255
H4	-1.813	-0.123

	C1	O2	O3	H4
C1		1.3472	1.1835	1.8904
O2	1.3472		2.2671	0.9652
O3	1.1835	2.2671		3.0107
H4	1.8904	0.9652	3.0107