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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	-187.959804
Energy at 298.15K	-187.960852
HF Energy	-187.959804
Nuclear repulsion energy	61.850167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3155	1.94
2	A'	1793	1720	213.40
3	A'	1308	1255	7.43
4	A'	997	957	137.72
5	A'	573	550	39.71
6	A"	580	556	151.99

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.079	-0.366
O3	1.184	0.201
H4	-0.836	-1.343

	C1	O2	O3	H4
C1		1.3487	1.2083	1.9717
O2	1.3487		2.3331	1.0070
O3	1.2083	2.3331		2.5420
H4	1.9717	1.0070	2.5420

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

using model chemistry: B3PW91/3-21G*

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	-187.962211
Energy at 298.15K	-187.963231
HF Energy	-187.962211
Nuclear repulsion energy	61.566625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3416	70.78
2	A'	1840	1765	123.08
3	A'	1193	1145	195.86
4	A'	1027	986	102.75
5	A'	598	574	8.22
6	A"	521	500	127.57

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-0.961	-0.564
O3	1.193	0.268
H4	-1.859	-0.144

	C1	O2	O3	H4
C1		1.3739	1.2022	1.9419
O2	1.3739		2.3085	0.9913
O3	1.2022	2.3085		3.0792
H4	1.9419	0.9913	3.0792

Number	Element	Mulliken
1	C	0.578
2	O	-0.540
3	O	-0.416
4	H	0.377

	x	y	z	Total
	-0.848	-2.128	0.000	2.291
CHELPG
AIM
ESP

	x	y	z
x	2.777	0.361	0.000
y	0.361	2.250	0.000
z	0.000	0.000	0.999

<r²>	35.924
(<r²>)^1/2	5.994