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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	-189.128321
Energy at 298.15K	-189.129401
HF Energy	-189.128321
Nuclear repulsion energy	62.966010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3466	17.07
2	A'	1848	1793	330.63
3	A'	1291	1253	1.15
4	A'	1067	1035	159.88
5	A'	591	574	29.79
6	A"	583	566	105.23

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.065	-0.355
O3	1.161	0.184
H4	-0.769	-1.290

	C1	O2	O3	H4
C1		1.3309	1.1895	1.8957
O2	1.3309		2.2900	0.9800
O3	1.1895	2.2900		2.4279
H4	1.8957	0.9800	2.4279

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.348
2	O	-0.194
3	O	-0.237
4	H	0.083

	x	y	z	Total
	-1.052	-1.645	0.000	1.952
CHELPG
AIM
ESP