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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	-186.459930
Energy at 298.15K	-186.460746
HF Energy	-186.459930
Nuclear repulsion energy	59.269936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3046	42.36
2	A'	1678	1553	45.67
3	A'	1371	1269	1.42
4	A'	936	866	42.18
5	A'	485	449	11.94
6	A"	513	474	53.19

Atom	x (Å)	y (Å)
C1	0.000	0.509
O2	-1.128	-0.373
O3	1.215	0.159
H4	-0.700	-1.341

	C1	O2	O3	H4
C1		1.4318	1.2647	1.9780
O2	1.4318		2.4024	1.0580
O3	1.2647	2.4024		2.4324
H4	1.9780	1.0580	2.4324

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

using model chemistry: BLYP/STO-3G

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	-186.467419
Energy at 298.15K	-186.468281
HF Energy	-186.467419
Nuclear repulsion energy	59.027499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3257	10.56
2	A'	1720	1591	17.82
3	A'	1278	1183	85.73
4	A'	1004	929	39.85
5	A'	525	485	1.78
6	A"	520	481	53.53

Atom	x (Å)	y (Å)
C1	0.000	0.485
O2	-0.995	-0.574
O3	1.230	0.215
H4	-1.887	-0.034

	C1	O2	O3	H4
C1		1.4529	1.2596	1.9573
O2	1.4529		2.3608	1.0433
O3	1.2596	2.3608		3.1275
H4	1.9573	1.0433	3.1275

Number	Element	Mulliken
1	C	0.114
2	O	-0.162
3	O	-0.140
4	H	0.188

	x	y	z	Total
	-0.313	-1.572	0.000	1.603
CHELPG
AIM
ESP

	x	y	z
x	2.055	0.248	0.000
y	0.248	1.632	0.000
z	0.000	0.000	0.514

<r²>	36.389
(<r²>)^1/2	6.032