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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	-188.067028
Energy at 298.15K	-188.068111
HF Energy	-188.067028
Nuclear repulsion energy	62.646637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3943	3549	101.45
2	A'	1912	1720	502.55
3	A'	1354	1219	14.89
4	A'	1118	1006	288.53
5	A'	620	558	67.89
6	A"	562	506	274.11

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.060	-0.372
O3	1.172	0.209
H4	-0.895	-1.319

	C1	O2	O3	H4
C1		1.3346	1.1944	1.9718
O2	1.3346		2.3067	0.9605
O3	1.1944	2.3067		2.5702
H4	1.9718	0.9605	2.5702

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

using model chemistry: HF/LANL2DZ

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	-188.069840
Energy at 298.15K	-188.070899
HF Energy	-188.069840
Nuclear repulsion energy	62.500858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4077	3669	171.73
2	A'	1985	1786	358.10
3	A'	1269	1142	326.24
4	A'	1115	1003	110.56
5	A'	648	583	9.51
6	A"	512	461	174.09

Atom	x (Å)	y (Å)
C1	0.000	0.402
O2	-0.948	-0.557
O3	1.179	0.286
H4	-1.848	-0.243

	C1	O2	O3	H4
C1		1.3489	1.1850	1.9573
O2	1.3489		2.2890	0.9533
O3	1.1850	2.2890		3.0735
H4	1.9573	0.9533	3.0735

Number	Element	Mulliken
1	C	0.471
2	O	-0.565
3	O	-0.344
4	H	0.438

	x	y	z	Total
	-1.411	-1.855	0.000	2.331
CHELPG
AIM
ESP

	x	y	z
x	2.988	0.175	0.000
y	0.175	2.142	0.000
z	0.000	0.000	1.187

<r²>	36.028
(<r²>)^1/2	6.002