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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	-189.109601
Energy at 298.15K	-189.110708
HF Energy	-189.109601
Nuclear repulsion energy	63.530868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3527	29.12
2	A'	1904	1822	354.44
3	A'	1311	1255	0.14
4	A'	1109	1060	184.83
5	A'	611	585	34.82
6	A"	595	569	107.79

Atom	x (Å)	y (Å)
C1	0.000	0.471
O2	-1.060	-0.343
O3	1.148	0.146
H4	-0.702	-1.244

	C1	O2	O3	H4
C1		1.3370	1.1934	1.8534
O2	1.3370		2.2622	0.9699
O3	1.1934	2.2622		2.3141
H4	1.8534	0.9699	2.3141

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-189.112729
Energy at 298.15K	-189.113816
HF Energy	-189.112729
Nuclear repulsion energy	63.288620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3702	131.25
2	A'	1942	1858	264.69
3	A'	1259	1204	265.08
4	A'	1122	1073	60.61
5	A'	631	604	4.07
6	A"	549	525	85.86

Atom	x (Å)	y (Å)
C1	0.000	0.405
O2	-0.936	-0.530
O3	1.161	0.239
H4	-1.799	-0.108

	C1	O2	O3	H4
C1		1.3233	1.1731	1.8709
O2	1.3233		2.2342	0.9602
O3	1.1731	2.2342		2.9807
H4	1.8709	0.9602	2.9807

Number	Element	Mulliken
1	C	0.307
2	O	-0.170
3	O	-0.317
4	H	0.180

	x	y	z	Total
	-1.099	-1.686	0.000	2.013
CHELPG
AIM
ESP

	x	y	z
x	3.918	0.140	0.000
y	0.140	3.412	0.000
z	0.000	0.000	2.436

<r²>	34.622
(<r²>)^1/2	5.884