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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	-188.909534
Energy at 298.15K	-188.910644
HF Energy	-188.909534
Nuclear repulsion energy	63.255001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3494	20.59
2	A'	1925	1837	306.50
3	A'	1316	1256	0.29
4	A'	1125	1074	161.75
5	A'	602	575	38.40
6	A"	620	592	125.76

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.061	-0.344
O3	1.157	0.171
H4	-0.764	-1.274

	C1	O2	O3	H4
C1		1.3216	1.1883	1.8790
O2	1.3216		2.2774	0.9758
O3	1.1883	2.2774		2.4036
H4	1.8790	0.9758	2.4036

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

using model chemistry: HSEh1PBE/6-31G**

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	-188.911021
Energy at 298.15K	-188.912102
HF Energy	-188.911021
Nuclear repulsion energy	62.960340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3865	3689	111.99
2	A'	1957	1868	212.07
3	A'	1258	1200	297.61
4	A'	1138	1086	26.64
5	A'	623	595	4.15
6	A"	556	531	97.31

Atom	x (Å)	y (Å)
C1	0.000	0.410
O2	-0.946	-0.536
O3	1.171	0.241
H4	-1.807	-0.099

	C1	O2	O3	H4
C1		1.3375	1.1836	1.8769
O2	1.3375		2.2550	0.9652
O3	1.1836	2.2550		2.9973
H4	1.8769	0.9652	2.9973

Number	Element	Mulliken
1	C	0.448
2	O	-0.435
3	O	-0.348
4	H	0.335

	x	y	z	Total
	-1.034	-1.724	0.000	2.010
CHELPG
AIM
ESP

	x	y	z
x	3.056	0.229	0.000
y	0.229	2.421	0.000
z	0.000	0.000	1.386

<r²>	34.495
(<r²>)^1/2	5.873