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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	-186.471801
Energy at 298.15K	-186.472696
HF Energy	-186.471801
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3673	13.89
2	A'	1836	1836	67.09
3	A'	1466	1466	3.39
4	A'	1068	1068	69.35
5	A'	536	536	16.70
6	A"	514	514	74.96

Atom	x (Å)	y (Å)
C1	0.000	0.494
O2	-1.104	-0.362
O3	1.193	0.155
H4	-0.706	-1.311

	C1	O2	O3	H4
C1		1.3973	1.2400	1.9387
O2	1.3973		2.3542	1.0291
O3	1.2400	2.3542		2.3989
H4	1.9387	1.0291	2.3989

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

using model chemistry: wB97X-D/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	-186.479547
Energy at 298.15K	-186.480473
HF Energy	-186.479547
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3835	3835	6.69
2	A'	1879	1879	26.76
3	A'	1359	1359	107.01
4	A'	1108	1108	50.11
5	A'	566	566	1.38
6	A"	528	528	61.22

Atom	x (Å)	y (Å)
C1	0.000	0.466
O2	-0.977	-0.557
O3	1.209	0.213
H4	-1.855	-0.039

	C1	O2	O3	H4
C1		1.4149	1.2352	1.9226
O2	1.4149		2.3180	1.0194
O3	1.2352	2.3180		3.0745
H4	1.9226	1.0194	3.0745

Number	Element	Mulliken
1	C	0.162
2	O	-0.204
3	O	-0.167
4	H	0.210

	x	y	z	Total
	-0.347	-1.569	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	1.950	0.161	0.000
y	0.161	1.524	0.000
z	0.000	0.000	0.504

<r²>	35.350
(<r²>)^1/2	5.946