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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	-188.966492
Energy at 298.15K	-188.967595
HF Energy	-188.966492
Nuclear repulsion energy	63.615838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3662	23.09
2	A'	1915	1915	356.86
3	A'	1304	1304	0.15
4	A'	1110	1110	164.68
5	A'	606	606	34.37
6	A"	599	599	108.31

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.055	-0.350
O3	1.151	0.184
H4	-0.767	-1.279

	C1	O2	O3	H4
C1		1.3147	1.1776	1.8779
O2	1.3147		2.2689	0.9727
O3	1.1776	2.2689		2.4121
H4	1.8779	0.9727	2.4121

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-188.969206
Energy at 298.15K	-188.970295
HF Energy	-188.969206
Nuclear repulsion energy	63.380067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3870	134.82
2	A'	1950	1950	265.73
3	A'	1253	1253	269.11
4	A'	1127	1127	44.40
5	A'	630	630	4.34
6	A"	556	556	85.46

Atom	x (Å)	y (Å)
C1	0.000	0.403
O2	-0.938	-0.539
O3	1.163	0.251
H4	-1.801	-0.115

	C1	O2	O3	H4
C1		1.3288	1.1727	1.8740
O2	1.3288		2.2442	0.9618
O3	1.1727	2.2442		2.9865
H4	1.8740	0.9618	2.9865

Number	Element	Mulliken
1	C	0.677
2	O	-0.389
3	O	-0.508
4	H	0.219

	x	y	z	Total
	-1.110	-1.675	0.000	2.009
CHELPG
AIM
ESP

	x	y	z
x	3.890	0.182	0.000
y	0.182	3.396	0.000
z	0.000	0.000	2.344

<r²>	34.645
(<r²>)^1/2	5.886