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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	-189.015950
Energy at 298.15K	-189.017036
HF Energy	-188.844192
Nuclear repulsion energy	63.126543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3456	24.74
2	A'	1852	1768	315.32
3	A'	1293	1234	0.29
4	A'	1071	1022	182.18
5	A'	603	575	35.15
6	A"	583	556	126.60

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.062	-0.356
O3	1.157	0.184
H4	-0.761	-1.285

	C1	O2	O3	H4
C1		1.3295	1.1858	1.8888
O2	1.3295		2.2836	0.9764
O3	1.1858	2.2836		2.4156
H4	1.8888	0.9764	2.4156

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

using model chemistry: B2PLYP/TZVP

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	-189.019314
Energy at 298.15K	-189.020381
HF Energy	-188.846650
Nuclear repulsion energy	62.867691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3637	126.36
2	A'	1887	1801	220.71
3	A'	1241	1184	245.05
4	A'	1079	1030	76.90
5	A'	620	592	5.97
6	A"	542	518	102.51

Atom	x (Å)	y (Å)
C1	0.000	0.411
O2	-0.944	-0.546
O3	1.170	0.253
H4	-1.809	-0.117

	C1	O2	O3	H4
C1		1.3445	1.1807	1.8845
O2	1.3445		2.2599	0.9659
O3	1.1807	2.2599		3.0019
H4	1.8845	0.9659	3.0019

Number	Element	Mulliken
1	C	0.229
2	O	-0.269
3	O	-0.236
4	H	0.276

	x	y	z	Total
	-0.900	-1.767	0.000	1.983
CHELPG
AIM
ESP

	x	y	z
x	3.614	0.195	0.000
y	0.195	2.883	0.000
z	0.000	0.000	1.812

<r²>	35.099
(<r²>)^1/2	5.924