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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	-188.184364
Energy at 298.15K	-188.185538
HF Energy	-188.184364
Nuclear repulsion energy	64.362207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4028	3660	89.96
2	A'	2075	1885	493.10
3	A'	1418	1288	1.51
4	A'	1228	1115	252.15
5	A'	676	614	51.96
6	A"	623	566	165.40

Atom	x (Å)	y (Å)
C1	0.000	0.434
O2	-1.040	-0.360
O3	1.134	0.193
H4	-0.755	-1.267

	C1	O2	O3	H4
C1		1.3079	1.1594	1.8605
O2	1.3079		2.2429	0.9505
O3	1.1594	2.2429		2.3873
H4	1.8605	0.9505	2.3873

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

using model chemistry: HF/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	-188.184600
Energy at 298.15K	-188.185722
HF Energy	-188.184600
Nuclear repulsion energy	64.095885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4155	3775	168.40
2	A'	2118	1924	382.15
3	A'	1378	1252	346.42
4	A'	1193	1084	53.07
5	A'	693	630	6.67
6	A"	536	487	101.20

Atom	x (Å)	y (Å)
C1	0.000	0.393
O2	-0.924	-0.547
O3	1.147	0.272
H4	-1.784	-0.158

	C1	O2	O3	H4
C1		1.3186	1.1537	1.8667
O2	1.3186		2.2281	0.9433
O3	1.1537	2.2281		2.9624
H4	1.8667	0.9433	2.9624

Number	Element	Mulliken
1	C	0.450
2	O	-0.356
3	O	-0.365
4	H	0.272

	x	y	z	Total
	-1.253	-1.554	0.000	1.996
CHELPG
AIM
ESP

	x	y	z
x	2.808	0.091	0.000
y	0.091	2.210	0.000
z	0.000	0.000	1.415

<r²>	33.991
(<r²>)^1/2	5.830