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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	-189.053919
Energy at 298.15K	-189.055003
HF Energy	-188.851884
Nuclear repulsion energy	63.128906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3475	28.73
2	A'	1841	1769	313.76
3	A'	1299	1248	0.28
4	A'	1069	1027	178.50
5	A'	599	576	31.30
6	A"	580	558	105.61

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.062	-0.357
O3	1.158	0.186
H4	-0.763	-1.285

	C1	O2	O3	H4
C1		1.3288	1.1857	1.8873
O2	1.3288		2.2856	0.9753
O3	1.1857	2.2856		2.4191
H4	1.8873	0.9753	2.4191

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-189.057039
Energy at 298.15K	-189.058108
HF Energy	-188.854241
Nuclear repulsion energy	62.889900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3801	3653	130.72
2	A'	1878	1805	226.45
3	A'	1244	1195	236.63
4	A'	1080	1038	79.28
5	A'	618	594	4.90
6	A"	544	523	85.44

Atom	x (Å)	y (Å)
C1	0.000	0.410
O2	-0.944	-0.546
O3	1.170	0.253
H4	-1.809	-0.118

	C1	O2	O3	H4
C1		1.3434	1.1806	1.8846
O2	1.3434		2.2599	0.9651
O3	1.1806	2.2599		3.0022
H4	1.8846	0.9651	3.0022

Number	Element	Mulliken
1	C	0.234
2	O	-0.170
3	O	-0.257
4	H	0.193

	x	y	z	Total
	-1.000	-1.646	0.000	1.926
CHELPG
AIM
ESP

	x	y	z
x	4.028	0.193	0.000
y	0.193	3.460	0.000
z	0.000	0.000	2.441

<r²>	35.102
(<r²>)^1/2	5.925