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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	-188.948471
Energy at 298.15K	-188.949552
HF Energy	-188.948471
Nuclear repulsion energy	62.771589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3316	12.18
2	A'	1825	1806	282.07
3	A'	1267	1254	5.39
4	A'	1042	1032	113.26
5	A'	574	568	28.71
6	A"	623	616	112.62

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.069	-0.351
O3	1.165	0.181
H4	-0.774	-1.297

	C1	O2	O3	H4
C1		1.3311	1.1944	1.9047
O2	1.3311		2.2962	0.9913
O3	1.1944	2.2962		2.4383
H4	1.9047	0.9913	2.4383

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

using model chemistry: PBEPBE/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	-188.950471
Energy at 298.15K	-188.951530
HF Energy	-188.950471
Nuclear repulsion energy	62.457821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3617	61.66
2	A'	1853	1833	187.06
3	A'	1220	1207	243.97
4	A'	1056	1045	53.24
5	A'	600	593	5.84
6	A"	564	558	103.71

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-0.949	-0.547
O3	1.177	0.248
H4	-1.823	-0.112

	C1	O2	O3	H4
C1		1.3534	1.1894	1.8981
O2	1.3534		2.2702	0.9753
O3	1.1894	2.2702		3.0213
H4	1.8981	0.9753	3.0213

Number	Element	Mulliken
1	C	0.250
2	O	-0.400
3	O	-0.215
4	H	0.364

	x	y	z	Total
	-0.832	-1.832	0.000	2.012
CHELPG
AIM
ESP

	x	y	z
x	3.329	0.395	0.000
y	0.395	2.952	0.000
z	0.000	0.000	1.520

<r²>	35.150
(<r²>)^1/2	5.929