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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	-189.169930
Energy at 298.15K	-189.171016
HF Energy	-189.169930
Nuclear repulsion energy	63.230213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3438	13.65
2	A'	1870	1805	342.99
3	A'	1282	1237	0.19
4	A'	1066	1029	168.12
5	A'	598	577	34.78
6	A"	589	569	125.41

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		1.3258	1.1825	1.8982
O2	1.3258		2.2801	0.9791
O3	1.1825	2.2801		2.4308
H4	1.8982	0.9791	2.4308

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

using model chemistry: B3LYP/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	-189.173212
Energy at 298.15K	-189.174280
HF Energy	-189.173212
Nuclear repulsion energy	62.966826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3652	119.75
2	A'	1904	1838	240.31
3	A'	1230	1188	245.98
4	A'	1075	1038	77.43
5	A'	621	599	5.30
6	A"	545	527	101.61

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