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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	-188.163477
Energy at 298.15K	-188.164638
HF Energy	-188.163477
Nuclear repulsion energy	64.087583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4017	3658	92.22
2	A'	2037	1855	494.64
3	A'	1415	1288	1.25
4	A'	1212	1104	241.54
5	A'	665	605	46.28
6	A"	609	554	147.15

Atom	x (Å)	y (Å)
C1	0.000	0.434
O2	-1.045	-0.359
O3	1.140	0.192
H4	-0.761	-1.269

	C1	O2	O3	H4
C1		1.3120	1.1656	1.8654
O2	1.3120		2.2538	0.9530
O3	1.1656	2.2538		2.3979
H4	1.8654	0.9530	2.3979

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

using model chemistry: HF/aug-cc-pVDZ

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	-188.164528
Energy at 298.15K	-188.165648
HF Energy	-188.164528
Nuclear repulsion energy	63.853779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4139	3769	167.61
2	A'	2083	1897	389.97
3	A'	1380	1257	325.82
4	A'	1181	1076	57.18
5	A'	681	620	5.47
6	A"	540	492	91.48

Atom	x (Å)	y (Å)
C1	0.000	0.394
O2	-0.929	-0.546
O3	1.153	0.269
H4	-1.790	-0.154

	C1	O2	O3	H4
C1		1.3219	1.1599	1.8724
O2	1.3219		2.2361	0.9461
O3	1.1599	2.2361		2.9737
H4	1.8724	0.9461	2.9737

Number	Element	Mulliken
1	C	0.609
2	O	-0.364
3	O	-0.380
4	H	0.134

	x	y	z	Total
	-1.363	-1.500	0.000	2.027
CHELPG
AIM
ESP

	x	y	z
x	3.391	0.069	0.000
y	0.069	2.828	0.000
z	0.000	0.000	2.096

<r²>	34.355
(<r²>)^1/2	5.861