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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	-188.974116
Energy at 298.15K	-188.975177
HF Energy	-188.974116
Nuclear repulsion energy	62.755210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3357	6.48
2	A'	1816	1795	304.25
3	A'	1244	1229	0.83
4	A'	1025	1013	126.37
5	A'	572	565	28.47
6	A"	591	584	107.85

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.069	-0.353
O3	1.166	0.185
H4	-0.775	-1.300

	C1	O2	O3	H4
C1		1.3317	1.1937	1.9052
O2	1.3317		2.2991	0.9908
O3	1.1937	2.2991		2.4441
H4	1.9052	0.9908	2.4441

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

using model chemistry: PBEPBEultrafine/TZVP

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	-188.977366
Energy at 298.15K	-188.978415
HF Energy	-188.977366
Nuclear repulsion energy	62.494051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3630	97.84
2	A'	1846	1825	214.00
3	A'	1190	1176	226.37
4	A'	1051	1039	61.32
5	A'	598	592	5.87
6	A"	548	542	97.35

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-0.950	-0.547
O3	1.177	0.249
H4	-1.821	-0.106

	C1	O2	O3	H4
C1		1.3511	1.1888	1.8938
O2	1.3511		2.2709	0.9763
O3	1.1888	2.2709		3.0191
H4	1.8938	0.9763	3.0191

Number	Element	Mulliken
1	C	0.161
2	O	-0.217
3	O	-0.200
4	H	0.257

	x	y	z	Total
	-0.935	-1.820	0.000	2.046
CHELPG
AIM
ESP

	x	y	z
x	3.775	0.328	0.000
y	0.328	3.264	0.000
z	0.000	0.000	1.878

<r²>	35.395
(<r²>)^1/2	5.949