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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	-188.966840
Energy at 298.15K	-188.967950
HF Energy	-188.966840
Nuclear repulsion energy	63.524992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3503	22.52
2	A'	1913	1838	329.23
3	A'	1312	1261	0.05
4	A'	1110	1067	159.41
5	A'	608	584	33.51
6	A"	605	581	107.62

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.056	-0.350
O3	1.152	0.182
H4	-0.762	-1.278

	C1	O2	O3	H4
C1		1.3175	1.1796	1.8768
O2	1.3175		2.2710	0.9737
O3	1.1796	2.2710		2.4063
H4	1.8768	0.9737	2.4063

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

using model chemistry: PBE1PBE/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	-188.969097
Energy at 298.15K	-188.970188
HF Energy	-188.969097
Nuclear repulsion energy	63.266371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3704	128.00
2	A'	1946	1871	237.52
3	A'	1256	1207	269.37
4	A'	1128	1084	44.50
5	A'	630	606	4.07
6	A"	555	533	86.31

Atom	x (Å)	y (Å)
C1	0.000	0.405
O2	-0.939	-0.540
O3	1.164	0.250
H4	-1.801	-0.111

	C1	O2	O3	H4
C1		1.3325	1.1748	1.8735
O2	1.3325		2.2469	0.9625
O3	1.1748	2.2469		2.9872
H4	1.8735	0.9625	2.9872

Number	Element	Mulliken
1	C	0.167
2	O	-0.190
3	O	-0.186
4	H	0.209

	x	y	z	Total
	-1.078	-1.707	0.000	2.019
CHELPG
AIM
ESP

	x	y	z
x	3.429	0.232	0.000
y	0.232	2.925	0.000
z	0.000	0.000	1.872

<r²>	34.518
(<r²>)^1/2	5.875