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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	-189.064608
Energy at 298.15K	-189.065676
HF Energy	-189.064608
Nuclear repulsion energy	62.821852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3433	8.01
2	A'	1802	1776	274.08
3	A'	1275	1257	0.44
4	A'	1022	1008	141.42
5	A'	581	573	26.48
6	A"	588	580	94.35

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.068	-0.357
O3	1.163	0.185
H4	-0.766	-1.291

	C1	O2	O3	H4
C1		1.3348	1.1919	1.8970
O2	1.3348		2.2959	0.9814
O3	1.1919	2.2959		2.4297
H4	1.8970	0.9814	2.4297

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

using model chemistry: B97D3/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	-189.067323
Energy at 298.15K	-189.068376
HF Energy	-189.067323
Nuclear repulsion energy	62.524153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3664	89.91
2	A'	1835	1810	186.30
3	A'	1215	1198	215.12
4	A'	1038	1024	77.67
5	A'	603	594	4.99
6	A"	547	540	82.55

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-0.948	-0.550
O3	1.175	0.251
H4	-1.813	-0.113

	C1	O2	O3	H4
C1		1.3550	1.1869	1.8894
O2	1.3550		2.2697	0.9691
O3	1.1869	2.2697		3.0106
H4	1.8894	0.9691	3.0106

Number	Element	Mulliken
1	C	0.150
2	O	-0.182
3	O	-0.171
4	H	0.203

	x	y	z	Total
	-0.996	-1.693	0.000	1.965
CHELPG
AIM
ESP

	x	y	z
x	3.592	0.288	0.000
y	0.288	3.084	0.000
z	0.000	0.000	1.917

<r²>	35.041
(<r²>)^1/2	5.920