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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	-188.985572
Energy at 298.15K	-188.986631
HF Energy	-188.985572
Nuclear repulsion energy	62.811262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3383	6.36
2	A'	1813	1791	287.97
3	A'	1258	1243	0.99
4	A'	1028	1016	123.70
5	A'	571	564	26.45
6	A"	589	582	92.10

Atom	x (Å)	y (Å)
C1	0.000	0.472
O2	-1.078	-0.343
O3	1.167	0.146
H4	-0.716	-1.258

	C1	O2	O3	H4
C1		1.3512	1.2118	1.8722
O2	1.3512		2.2973	0.9834
O3	1.2118	2.2973		2.3487
H4	1.8722	0.9834	2.3487

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

using model chemistry: PBEPBE/Def2TZVPP

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	-188.988515
Energy at 298.15K	-188.989562
HF Energy	-188.988515
Nuclear repulsion energy	62.552746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3644	98.72
2	A'	1843	1820	202.72
3	A'	1199	1184	220.74
4	A'	1058	1045	62.31
5	A'	599	591	4.82
6	A"	545	539	83.51

Atom	x (Å)	y (Å)
C1	0.000	0.407
O2	-0.946	-0.534
O3	1.173	0.241
H4	-1.816	-0.102

	C1	O2	O3	H4
C1		1.3338	1.1845	1.8857
O2	1.3338		2.2558	0.9714
O3	1.1845	2.2558		3.0082
H4	1.8857	0.9714	3.0082

Number	Element	Mulliken
1	C	0.144
2	O	-0.177
3	O	-0.164
4	H	0.198

	x	y	z	Total
	-0.993	-1.724	0.000	1.990
CHELPG
AIM
ESP

	x	y	z
x	3.851	0.335	0.000
y	0.335	3.406	0.000
z	0.000	0.000	2.100

<r²>	35.258
(<r²>)^1/2	5.938