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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	-188.980195
Energy at 298.15K	-188.981254
HF Energy	-188.980195
Nuclear repulsion energy	62.776860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3406	3368	5.84
2	A'	1806	1786	305.04
3	A'	1254	1240	1.32
4	A'	1025	1014	126.13
5	A'	571	564	25.08
6	A"	584	577	90.06

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.070	-0.354
O3	1.166	0.187
H4	-0.772	-1.297

	C1	O2	O3	H4
C1		1.3314	1.1931	1.9005
O2	1.3314		2.3000	0.9892
O3	1.1931	2.3000		2.4413
H4	1.9005	0.9892	2.4413

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-188.983280
Energy at 298.15K	-188.984329
HF Energy	-188.983280
Nuclear repulsion energy	62.532015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3630	102.22
2	A'	1839	1818	222.09
3	A'	1197	1183	216.91
4	A'	1053	1041	64.85
5	A'	597	590	5.01
6	A"	544	538	80.25

Atom	x (Å)	y (Å)
C1	0.000	0.413
O2	-0.950	-0.546
O3	1.177	0.250
H4	-1.819	-0.106

	C1	O2	O3	H4
C1		1.3498	1.1882	1.8917
O2	1.3498		2.2709	0.9750
O3	1.1882	2.2709		3.0173
H4	1.8917	0.9750	3.0173

Number	Element	Mulliken
1	C	0.225
2	O	-0.147
3	O	-0.251
4	H	0.173

	x	y	z	Total
	-1.010	-1.663	0.000	1.946
CHELPG
AIM
ESP

	x	y	z
x	4.280	0.300	0.000
y	0.300	3.985	0.000
z	0.000	0.000	2.604

<r²>	35.419
(<r²>)^1/2	5.951