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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	-185.592181
Energy at 298.15K	-185.593011
HF Energy	-185.592181
Nuclear repulsion energy	61.582777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4171	3406	10.96
2	A'	1674	1367	18.47
3	A'	1586	1295	4.29
4	A'	1014	828	288.18
5	A'	598	488	14.37
6	A"	400	326	97.74

Atom	x (Å)	y (Å)
C1	0.000	0.471
O2	-1.087	-0.379
O3	1.177	0.189
H4	-0.715	-1.301

	C1	O2	O3	H4
C1		1.3803	1.2100	1.9111
O2	1.3803		2.3340	0.9942
O3	1.2100	2.3340		2.4081
H4	1.9111	0.9942	2.4081

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

using model chemistry: HF/STO-3G

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	-185.597928
Energy at 298.15K	-185.598835
HF Energy	-185.597928
Nuclear repulsion energy	61.522343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4255	3474	9.63
2	A'	2099	1714	43.95
3	A'	1495	1221	111.32
4	A'	1165	951	53.36
5	A'	600	490	3.32
6	A"	452	369	63.66

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-0.955	-0.574
O3	1.184	0.258
H4	-1.831	-0.112

	C1	O2	O3	H4
C1		1.3927	1.1981	1.9123
O2	1.3927		2.2958	0.9899
O3	1.1981	2.2958		3.0380
H4	1.9123	0.9899	3.0380

Number	Element	Mulliken
1	C	0.282
2	O	-0.274
3	O	-0.221
4	H	0.213

	x	y	z	Total
	-0.377	-1.066	0.000	1.130
CHELPG
AIM
ESP

	x	y	z
x	2.045	0.406	0.000
y	0.406	1.634	0.000
z	0.000	0.000	0.443

<r²>	34.882
(<r²>)^1/2	5.906