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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	-189.013296
Energy at 298.15K	-189.014399
HF Energy	-188.826799
Nuclear repulsion energy	63.164903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3656	23.02
2	A'	1864	1864	286.11
3	A'	1315	1315	1.53
4	A'	1086	1086	167.80
5	A'	607	607	34.22
6	A"	602	602	116.04

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.063	-0.355
O3	1.156	0.181
H4	-0.749	-1.276

	C1	O2	O3	H4
C1		1.3296	1.1860	1.8768
O2	1.3296		2.2825	0.9737
O3	1.1860	2.2825		2.3983
H4	1.8768	0.9737	2.3983

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

using model chemistry: B2PLYP=FULL/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	-189.015588
Energy at 298.15K	-189.016660
HF Energy	-188.828332
Nuclear repulsion energy	62.872368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3847	3847	122.27
2	A'	1897	1897	198.21
3	A'	1257	1257	248.90
4	A'	1091	1091	67.01
5	A'	622	622	5.34
6	A"	545	545	95.21

Atom	x (Å)	y (Å)
C1	0.000	0.411
O2	-0.945	-0.546
O3	1.170	0.252
H4	-1.803	-0.108

	C1	O2	O3	H4
C1		1.3453	1.1810	1.8759
O2	1.3453		2.2605	0.9632
O3	1.1810	2.2605		2.9944
H4	1.8759	0.9632	2.9944