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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	CS trans	¹A^'

	hartrees
Energy at 0K	-187.063372
Energy at 298.15K	-187.064489
HF Energy	-187.063372
Nuclear repulsion energy	62.929492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3424	71.76
2	A'	1989	1807	353.49
3	A'	1402	1274	14.77
4	A'	1124	1021	246.73
5	A'	645	586	66.82
6	A"	582	528	238.83

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.056	-0.378
O3	1.161	0.216
H4	-0.839	-1.328

	C1	O2	O3	H4
C1		1.3342	1.1819	1.9549
O2	1.3342		2.2950	0.9745
O3	1.1819	2.2950		2.5267
H4	1.9549	0.9745	2.5267

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

using model chemistry: ROHF/3-21G*

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	-187.063095
Energy at 298.15K	-187.064157
HF Energy	-187.063095
Nuclear repulsion energy	62.761316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3541	139.22
2	A'	2057	1868	264.02
3	A'	1281	1164	297.27
4	A'	1151	1046	100.59
5	A'	671	610	9.65
6	A"	490	445	145.44

Atom	x (Å)	y (Å)
C1	0.000	0.398
O2	-0.941	-0.564
O3	1.171	0.292
H4	-1.842	-0.218

	C1	O2	O3	H4
C1		1.3451	1.1755	1.9425
O2	1.3451		2.2782	0.9657
O3	1.1755	2.2782		3.0560
H4	1.9425	0.9657	3.0560

Number	Element	Mulliken
1	C	0.818
2	O	-0.692
3	O	-0.551
4	H	0.425

	x	y	z	Total
	-1.180	-1.810	0.000	2.160
CHELPG
AIM
ESP

<r²>	35.330
(<r²>)^1/2	5.944

Number	Element	Mulliken
1	C	0.778
2	O	-0.683
3	O	-0.531
4	H	0.437