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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	-188.682724
Energy at 298.15K	-188.683841
HF Energy	-188.174919
Nuclear repulsion energy	63.244684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3505	13.88
2	A'	1918	1829	315.50
3	A'	1344	1282	3.25
4	A'	1123	1071	194.30
5	A'	617	588	39.09
6	A"	612	583	142.88

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.060	-0.359
O3	1.154	0.185
H4	-0.754	-1.280

	C1	O2	O3	H4
C1		1.3298	1.1826	1.8825
O2	1.3298		2.2793	0.9710
O3	1.1826	2.2793		2.4055
H4	1.8825	0.9710	2.4055

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

using model chemistry: CCSD/6-311G*

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	-188.684671
Energy at 298.15K	-188.685753
HF Energy	-188.174815
Nuclear repulsion energy	62.967146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3675	86.60
2	A'	1958	1867	212.88
3	A'	1304	1243	281.57
4	A'	1104	1053	65.11
5	A'	630	601	5.78
6	A"	550	525	112.38

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.942	-0.551
O3	1.167	0.261
H4	-1.806	-0.131

	C1	O2	O3	H4
C1		1.3445	1.1766	1.8848
O2	1.3445		2.2598	0.9612
O3	1.1766	2.2598		2.9989
H4	1.8848	0.9612	2.9989