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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	-188.809864
Energy at 298.15K	-188.810923
HF Energy	-188.809864
Nuclear repulsion energy	62.040217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3320	5.73
2	A'	1801	1721	294.88
3	A'	1290	1233	3.04
4	A'	1033	987	176.92
5	A'	578	552	43.32
6	A"	584	559	186.44

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.074	-0.361
O3	1.183	0.194
H4	-0.871	-1.328

	C1	O2	O3	H4
C1		1.3426	1.2094	1.9744
O2	1.3426		2.3246	0.9879
O3	1.2094	2.3246		2.5561
H4	1.9744	0.9879	2.5561

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

using model chemistry: PBE1PBE/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	-188.813736
Energy at 298.15K	-188.814785
HF Energy	-188.813736
Nuclear repulsion energy	61.880000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3727	3563	98.53
2	A'	1856	1774	185.65
3	A'	1192	1139	235.67
4	A'	1069	1022	100.01
5	A'	605	579	7.92
6	A"	546	522	147.06

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-0.959	-0.549
O3	1.191	0.257
H4	-1.856	-0.170

	C1	O2	O3	H4
C1		1.3621	1.2019	1.9471
O2	1.3621		2.2966	0.9742
O3	1.2019	2.2966		3.0773
H4	1.9471	0.9742	3.0773

Number	Element	Mulliken
1	C	0.499
2	O	-0.551
3	O	-0.351
4	H	0.402

	x	y	z	Total
	-1.002	-2.090	0.000	2.317
CHELPG
AIM
ESP

	x	y	z
x	3.154	0.339	0.000
y	0.339	2.382	0.000
z	0.000	0.000	1.162

<r²>	36.054
(<r²>)^1/2	6.005