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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	-188.934309
Energy at 298.15K	-188.935363
HF Energy	-188.934309
Nuclear repulsion energy	62.500373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3388	5.61
2	A'	1797	1786	299.44
3	A'	1251	1244	1.80
4	A'	1026	1020	121.58
5	A'	565	561	24.32
6	A"	582	579	90.02

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.075	-0.352
O3	1.171	0.181
H4	-0.771	-1.295

	C1	O2	O3	H4
C1		1.3370	1.2005	1.9018
O2	1.3370		2.3087	0.9916
O3	1.2005	2.3087		2.4394
H4	1.9018	0.9916	2.4394

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-188.937462
Energy at 298.15K	-188.938509
HF Energy	-188.937462
Nuclear repulsion energy	62.262168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3643	97.57
2	A'	1827	1816	216.02
3	A'	1200	1193	218.20
4	A'	1050	1044	57.17
5	A'	589	585	4.35
6	A"	549	546	80.80

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-0.955	-0.544
O3	1.183	0.243
H4	-1.824	-0.094

	C1	O2	O3	H4
C1		1.3546	1.1958	1.8943
O2	1.3546		2.2781	0.9781
O3	1.1958	2.2781		3.0258
H4	1.8943	0.9781	3.0258

Number	Element	Mulliken
1	C	0.332
2	O	-0.195
3	O	-0.232
4	H	0.095

	x	y	z	Total
	-1.004	-1.654	0.000	1.935
CHELPG
AIM
ESP

	x	y	z
x	4.278	0.284	-0.000
y	0.284	3.899	-0.000
z	-0.000	-0.000	2.546

<r²>	35.638
(<r²>)^1/2	5.970