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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	-188.946208
Energy at 298.15K	-188.947327
HF Energy	-188.946208
Nuclear repulsion energy	63.532332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3511	20.74
2	A'	1925	1847	336.53
3	A'	1314	1261	0.43
4	A'	1120	1075	159.71
5	A'	612	587	36.81
6	A"	617	592	118.88

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.056	-0.349
O3	1.151	0.179
H4	-0.756	-1.275

	C1	O2	O3	H4
C1		1.3179	1.1800	1.8735
O2	1.3179		2.2695	0.9735
O3	1.1800	2.2695		2.3982
H4	1.8735	0.9735	2.3982

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

using model chemistry: PBE1PBE/6-311G**

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	-188.948070
Energy at 298.15K	-188.949159
HF Energy	-188.948070
Nuclear repulsion energy	63.242258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3713	126.89
2	A'	1956	1876	240.62
3	A'	1258	1207	278.73
4	A'	1127	1081	41.09
5	A'	632	606	4.67
6	A"	555	532	95.29

Atom	x (Å)	y (Å)
C1	0.000	0.407
O2	-0.940	-0.540
O3	1.164	0.249
H4	-1.799	-0.108

	C1	O2	O3	H4
C1		1.3340	1.1751	1.8714
O2	1.3340		2.2472	0.9623
O3	1.1751	2.2472		2.9852
H4	1.8714	0.9623	2.9852

Number	Element	Mulliken
1	C	0.277
2	O	-0.267
3	O	-0.256
4	H	0.245

	x	y	z	Total
	-0.992	-1.754	0.000	2.015
CHELPG
AIM
ESP

	x	y	z
x	3.162	0.238	0.000
y	0.238	2.629	0.000
z	0.000	0.000	1.521

<r²>	34.479
(<r²>)^1/2	5.872