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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	-188.985572
Energy at 298.15K	-188.986633
HF Energy	-188.985572
Nuclear repulsion energy	62.813070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3421	6.37
2	A'	1812	1812	287.89
3	A'	1259	1259	1.01
4	A'	1029	1029	123.70
5	A'	572	572	26.42
6	A"	591	591	92.18

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.069	-0.353
O3	1.165	0.185
H4	-0.771	-1.296

	C1	O2	O3	H4
C1		1.3310	1.1926	1.8990
O2	1.3310		2.2978	0.9883
O3	1.1926	2.2978		2.4372
H4	1.8990	0.9883	2.4372

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-188.988515
Energy at 298.15K	-188.989562
HF Energy	-188.988515
Nuclear repulsion energy	62.562397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3689	98.77
2	A'	1844	1844	203.06
3	A'	1199	1199	221.22
4	A'	1059	1059	61.76
5	A'	599	599	4.79
6	A"	545	545	83.54

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-0.949	-0.546
O3	1.176	0.249
H4	-1.818	-0.105

	C1	O2	O3	H4
C1		1.3495	1.1878	1.8900
O2	1.3495		2.2690	0.9741
O3	1.1878	2.2690		3.0146
H4	1.8900	0.9741	3.0146

Number	Element	Mulliken
1	C	0.144
2	O	-0.177
3	O	-0.165
4	H	0.198

	x	y	z	Total
	-0.995	-1.724	0.000	1.990
CHELPG
AIM
ESP

	x	y	z
x	3.851	0.334	0.000
y	0.334	3.406	0.000
z	0.000	0.000	2.100

<r²>	35.252
(<r²>)^1/2	5.937