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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	-188.975819
Energy at 298.15K	-188.976879
HF Energy	-188.975819
Nuclear repulsion energy	62.873433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3429	6.55
2	A'	1818	1818	306.83
3	A'	1252	1252	1.28
4	A'	1031	1031	125.94
5	A'	571	571	25.96
6	A"	587	587	91.71

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.068	-0.353
O3	1.165	0.186
H4	-0.773	-1.296

	C1	O2	O3	H4
C1		1.3288	1.1915	1.8985
O2	1.3288		2.2964	0.9880
O3	1.1915	2.2964		2.4394
H4	1.8985	0.9880	2.4394

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-188.978891
Energy at 298.15K	-188.979942
HF Energy	-188.978891
Nuclear repulsion energy	62.624290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3699	103.17
2	A'	1849	1849	222.91
3	A'	1198	1198	220.16
4	A'	1057	1057	60.71
5	A'	599	599	5.04
6	A"	548	548	81.16

Atom	x (Å)	y (Å)
C1	0.000	0.412
O2	-0.948	-0.545
O3	1.176	0.250
H4	-1.817	-0.106

	C1	O2	O3	H4
C1		1.3473	1.1867	1.8895
O2	1.3473		2.2677	0.9739
O3	1.1867	2.2677		3.0138
H4	1.8895	0.9739	3.0138

Number	Element	Mulliken
1	C	0.568
2	O	-0.341
3	O	-0.445
4	H	0.218

	x	y	z	Total
	-1.009	-1.670	0.000	1.951
CHELPG
AIM
ESP

	x	y	z
x	4.227	0.290	0.000
y	0.290	3.836	0.000
z	0.000	0.000	2.520

<r²>	35.343
(<r²>)^1/2	5.945