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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	-189.105012
Energy at 298.15K	-189.106048
HF Energy	-189.105012
Nuclear repulsion energy	62.249974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3365	5.08
2	A'	1756	1753	291.00
3	A'	1247	1245	2.91
4	A'	991	989	127.33
5	A'	561	560	22.81
6	A"	569	568	90.92

Atom	x (Å)	y (Å)
C1	0.000	0.448
O2	-1.077	-0.359
O3	1.174	0.187
H4	-0.775	-1.305

	C1	O2	O3	H4
C1		1.3460	1.2029	1.9167
O2	1.3460		2.3167	0.9934
O3	1.2029	2.3167		2.4545
H4	1.9167	0.9934	2.4545

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

using model chemistry: BLYP/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	-189.108517
Energy at 298.15K	-189.109545
HF Energy	-189.108517
Nuclear repulsion energy	61.981006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3622	92.60
2	A'	1789	1786	202.81
3	A'	1196	1194	201.05
4	A'	1003	1001	81.49
5	A'	583	581	4.65
6	A"	539	538	81.07

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-0.956	-0.553
O3	1.185	0.250
H4	-1.832	-0.114

	C1	O2	O3	H4
C1		1.3664	1.1979	1.9095
O2	1.3664		2.2869	0.9797
O3	1.1979	2.2869		3.0394
H4	1.9095	0.9797	3.0394

Number	Element	Mulliken
1	C	0.299
2	O	-0.157
3	O	-0.207
4	H	0.064

	x	y	z	Total
	-0.966	-1.626	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	4.317	0.305	-0.000
y	0.305	3.926	-0.000
z	-0.000	-0.000	2.564

<r²>	35.922
(<r²>)^1/2	5.994