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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	-189.122782
Energy at 298.15K	-189.123844
HF Energy	-189.122782
Nuclear repulsion energy	62.522478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3302	13.78
2	A'	1784	1780	268.89
3	A'	1264	1261	7.46
4	A'	1003	1001	113.29
5	A'	568	567	26.85
6	A"	608	606	110.83

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.071	-0.359
O3	1.168	0.187
H4	-0.775	-1.308

	C1	O2	O3	H4
C1		1.3402	1.1964	1.9179
O2	1.3402		2.3047	0.9937
O3	1.1964	2.3047		2.4517
H4	1.9179	0.9937	2.4517

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

using model chemistry: BLYP/6-311G*

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	-189.125136
Energy at 298.15K	-189.126175
HF Energy	-189.125136
Nuclear repulsion energy	62.161485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3605	53.25
2	A'	1817	1812	171.79
3	A'	1215	1212	222.62
4	A'	1005	1002	75.25
5	A'	592	591	6.35
6	A"	553	552	101.91

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-0.950	-0.558
O3	1.179	0.257
H4	-1.829	-0.130

	C1	O2	O3	H4
C1		1.3663	1.1909	1.9114
O2	1.3663		2.2801	0.9774
O3	1.1909	2.2801		3.0333
H4	1.9114	0.9774	3.0333

Number	Element	Mulliken
1	C	0.250
2	O	-0.396
3	O	-0.208
4	H	0.355

	x	y	z	Total
	-0.785	-1.797	0.000	1.961
CHELPG
AIM
ESP

	x	y	z
x	3.336	0.417	0.000
y	0.417	2.991	0.000
z	0.000	0.000	1.519

<r²>	35.404
(<r²>)^1/2	5.950