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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	-189.059491
Energy at 298.15K	-189.060497
HF Energy	-189.059491
Nuclear repulsion energy	61.426444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3462	3328	4.42
2	A'	1732	1665	323.48
3	A'	1243	1195	2.49
4	A'	978	940	183.67
5	A'	549	528	40.49
6	A"	558	536	180.19

Atom	x (Å)	y (Å)
C1	0.000	0.448
O2	-1.085	-0.368
O3	1.195	0.199
H4	-0.883	-1.341

	C1	O2	O3	H4
C1		1.3573	1.2208	1.9952
O2	1.3573		2.3490	0.9938
O3	1.2208	2.3490		2.5865
H4	1.9952	0.9938	2.5865

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

using model chemistry: B3LYP/SDD

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	-189.064961
Energy at 298.15K	-189.065969
HF Energy	-189.064961
Nuclear repulsion energy	61.228540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3559	89.67
2	A'	1788	1719	196.00
3	A'	1162	1117	222.16
4	A'	1005	966	116.41
5	A'	579	557	8.63
6	A"	535	514	149.14

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-0.969	-0.560
O3	1.203	0.265
H4	-1.871	-0.174

	C1	O2	O3	H4
C1		1.3798	1.2129	1.9636
O2	1.3798		2.3226	0.9811
O3	1.2129	2.3226		3.1044
H4	1.9636	0.9811	3.1044

Number	Element	Mulliken
1	C	0.221
2	O	-0.399
3	O	-0.197
4	H	0.375

	x	y	z	Total
	-0.988	-2.178	0.000	2.392
CHELPG
AIM
ESP

	x	y	z
x	3.381	0.302	0.000
y	0.302	2.592	0.000
z	0.000	0.000	1.323

<r²>	36.738
(<r²>)^1/2	6.061