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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	-189.154478
Energy at 298.15K	-189.155514
HF Energy	-189.154478
Nuclear repulsion energy	62.543251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3368	5.40
2	A'	1770	1764	298.91
3	A'	1248	1244	2.24
4	A'	987	984	132.70
5	A'	566	564	23.96
6	A"	565	563	91.22

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.071	-0.363
O3	1.168	0.194
H4	-0.776	-1.308

	C1	O2	O3	H4
C1		1.3404	1.1946	1.9148
O2	1.3404		2.3081	0.9899
O3	1.1946	2.3081		2.4574
H4	1.9148	0.9899	2.4574

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

using model chemistry: BLYP/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	-189.157911
Energy at 298.15K	-189.158944
HF Energy	-189.157911
Nuclear repulsion energy	62.264996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3624	95.32
2	A'	1804	1798	210.39
3	A'	1197	1193	198.57
4	A'	1004	1000	91.14
5	A'	592	590	5.43
6	A"	539	537	80.45

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-0.950	-0.556
O3	1.179	0.258
H4	-1.827	-0.126

	C1	O2	O3	H4
C1		1.3615	1.1896	1.9063
O2	1.3615		2.2794	0.9763
O3	1.1896	2.2794		3.0299
H4	1.9063	0.9763	3.0299

Number	Element	Mulliken
1	C	0.273
2	O	-0.177
3	O	-0.265
4	H	0.170

	x	y	z	Total
	-0.967	-1.634	0.000	1.899
CHELPG
AIM
ESP

	x	y	z
x	4.324	0.325	-0.000
y	0.325	4.012	-0.000
z	-0.000	-0.000	2.627

<r²>	35.704
(<r²>)^1/2	5.975