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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	-189.067782
Energy at 298.15K	-189.068897
HF Energy	-189.067782
Nuclear repulsion energy	63.383641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3440	5.72
2	A'	1902	1831	331.64
3	A'	1307	1259	1.51
4	A'	1106	1065	160.11
5	A'	603	580	37.59
6	A"	629	606	135.09

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.057	-0.351
O3	1.153	0.181
H4	-0.772	-1.285

	C1	O2	O3	H4
C1		1.3206	1.1821	1.8905
O2	1.3206		2.2734	0.9764
O3	1.1821	2.2734		2.4201
H4	1.8905	0.9764	2.4201

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

using model chemistry: B3PW91/6-311G*

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	-189.069801
Energy at 298.15K	-189.070889
HF Energy	-189.069801
Nuclear repulsion energy	63.085934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3664	85.71
2	A'	1935	1863	222.59
3	A'	1265	1218	281.56
4	A'	1104	1062	53.32
5	A'	626	602	5.11
6	A"	569	547	110.13

Atom	x (Å)	y (Å)
C1	0.000	0.410
O2	-0.940	-0.544
O3	1.166	0.252
H4	-1.809	-0.126

	C1	O2	O3	H4
C1		1.3388	1.1767	1.8871
O2	1.3388		2.2513	0.9642
O3	1.1767	2.2513		2.9993
H4	1.8871	0.9642	2.9993

Number	Element	Mulliken
1	C	0.307
2	O	-0.445
3	O	-0.254
4	H	0.392

	x	y	z	Total
	-0.921	-1.847	0.000	2.064
CHELPG
AIM
ESP

	x	y	z
x	3.166	0.261	0.000
y	0.261	2.651	0.000
z	0.000	0.000	1.487

<r²>	34.631
(<r²>)^1/2	5.885