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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	-189.169929
Energy at 298.15K	-189.171014
HF Energy	-189.169929
Nuclear repulsion energy	63.230714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3429	13.64
2	A'	1870	1801	342.90
3	A'	1281	1235	0.19
4	A'	1066	1027	168.20
5	A'	598	576	34.81
6	A"	589	568	125.37

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.059	-0.357
O3	1.155	0.188
H4	-0.772	-1.293

	C1	O2	O3	H4
C1		1.3257	1.1825	1.8983
O2	1.3257		2.2801	0.9791
O3	1.1825	2.2801		2.4308
H4	1.8983	0.9791	2.4308

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

using model chemistry: B3LYPultrafine/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	-189.173214
Energy at 298.15K	-189.174284
HF Energy	-189.173214
Nuclear repulsion energy	62.967061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3644	119.77
2	A'	1904	1834	240.22
3	A'	1231	1186	245.89
4	A'	1075	1036	77.62
5	A'	621	598	5.26
6	A"	548	528	101.60

Atom	x (Å)	y (Å)
C1	0.000	0.411
O2	-0.941	-0.547
O3	1.167	0.255
H4	-1.813	-0.129

	C1	O2	O3	H4
C1		1.3428	1.1775	1.8915
O2	1.3428		2.2555	0.9673
O3	1.1775	2.2555		3.0047
H4	1.8915	0.9673	3.0047

Number	Element	Mulliken
1	C	0.234
2	O	-0.265
3	O	-0.243
4	H	0.274

	x	y	z	Total
	-0.980	-1.791	0.000	2.041
CHELPG
AIM
ESP

	x	y	z
x	3.591	0.227	0.000
y	0.227	3.004	0.000
z	0.000	0.000	1.830

<r²>	35.024
(<r²>)^1/2	5.918