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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	-188.970756
Energy at 298.15K	-188.971859
HF Energy	-188.970756
Nuclear repulsion energy	63.524009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3639	3499	22.59
2	A'	1906	1832	354.31
3	A'	1306	1255	0.08
4	A'	1105	1063	165.46
5	A'	605	582	33.69
6	A"	595	572	106.62

Atom	x (Å)	y (Å)
C1	0.000	0.436
O2	-1.056	-0.351
O3	1.152	0.184
H4	-0.767	-1.281

	C1	O2	O3	H4
C1		1.3170	1.1791	1.8799
O2	1.3170		2.2722	0.9739
O3	1.1791	2.2722		2.4141
H4	1.8799	0.9739	2.4141

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

using model chemistry: PBE1PBE/aug-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	-188.973487
Energy at 298.15K	-188.974575
HF Energy	-188.973487
Nuclear repulsion energy	63.288421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3696	133.47
2	A'	1941	1866	264.29
3	A'	1251	1203	264.92
4	A'	1123	1080	49.14
5	A'	629	604	4.29
6	A"	554	532	84.76

Atom	x (Å)	y (Å)
C1	0.000	0.404
O2	-0.939	-0.540
O3	1.164	0.252
H4	-1.803	-0.115

	C1	O2	O3	H4
C1		1.3312	1.1742	1.8760
O2	1.3312		2.2473	0.9630
O3	1.1742	2.2473		2.9898
H4	1.8760	0.9630	2.9898

Number	Element	Mulliken
1	C	0.235
2	O	-0.145
3	O	-0.268
4	H	0.178

	x	y	z	Total
	-1.111	-1.675	0.000	2.010
CHELPG
AIM
ESP

	x	y	z
x	3.929	0.183	0.000
y	0.183	3.493	0.000
z	0.000	0.000	2.416

<r²>	34.708
(<r²>)^1/2	5.891