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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	-189.123895
Energy at 298.15K	-189.125000
HF Energy	-189.123895
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3700	29.87
2	A'	1907	1907	350.52
3	A'	1311	1311	0.09
4	A'	1107	1107	185.86
5	A'	612	612	35.05
6	A"	597	597	108.20

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.054	-0.354
O3	1.149	0.184
H4	-0.763	-1.279

	C1	O2	O3	H4
C1		1.3187	1.1772	1.8796
O2	1.3187		2.2678	0.9695
O3	1.1772	2.2678		2.4077
H4	1.8796	0.9695	2.4077

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-189.127072
Energy at 298.15K	-189.128161
HF Energy	-189.127072
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3880	3880	133.46
2	A'	1947	1947	261.58
3	A'	1262	1262	264.31
4	A'	1123	1123	61.76
5	A'	634	634	3.98
6	A"	552	552	86.34

Atom	x (Å)	y (Å)
C1	0.000	0.405
O2	-0.937	-0.541
O3	1.162	0.252
H4	-1.801	-0.123

	C1	O2	O3	H4
C1		1.3317	1.1720	1.8769
O2	1.3317		2.2438	0.9598
O3	1.1720	2.2438		2.9866
H4	1.8769	0.9598	2.9866

Number	Element	Mulliken
1	C	0.585
2	O	-0.471
3	O	-0.424
4	H	0.311

	x	y	z	Total
	-1.094	-1.696	0.000	2.019
CHELPG
AIM
ESP

	x	y	z
x	3.889	0.141	0.000
y	0.141	3.406	0.000
z	0.000	0.000	2.441

<r²>	34.573
(<r²>)^1/2	5.880