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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	-188.912249
Energy at 298.15K	-188.913300
HF Energy	-188.912249
Nuclear repulsion energy	62.491394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3391	6.52
2	A'	1814	1793	324.35
3	A'	1239	1225	0.68
4	A'	1038	1027	137.33
5	A'	565	558	29.76
6	A"	586	579	109.85

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.074	-0.348
O3	1.172	0.177
H4	-0.781	-1.296

	C1	O2	O3	H4
C1		1.3353	1.2023	1.9075
O2	1.3353		2.3072	0.9919
O3	1.2023	2.3072		2.4460
H4	1.9075	0.9919	2.4460

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

using model chemistry: PBEPBE/6-31+G**

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	-188.915455
Energy at 298.15K	-188.916496
HF Energy	-188.915455
Nuclear repulsion energy	62.247774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3648	104.22
2	A'	1846	1824	233.22
3	A'	1189	1175	239.78
4	A'	1062	1050	48.20
5	A'	589	582	5.64
6	A"	550	544	97.78

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-0.956	-0.541
O3	1.184	0.241
H4	-1.828	-0.097

	C1	O2	O3	H4
C1		1.3532	1.1971	1.8984
O2	1.3532		2.2787	0.9783
O3	1.1971	2.2787		3.0307
H4	1.8984	0.9783	3.0307

Number	Element	Mulliken
1	C	0.289
2	O	-0.330
3	O	-0.305
4	H	0.347

	x	y	z	Total
	-0.978	-1.788	0.000	2.038
CHELPG
AIM
ESP

	x	y	z
x	4.132	0.249	0.000
y	0.249	3.411	0.000
z	0.000	0.000	2.194

<r²>	35.668
(<r²>)^1/2	5.972