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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	-189.122494
Energy at 298.15K	-189.123603
HF Energy	-189.122494
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3701	30.77
2	A'	1909	1909	338.57
3	A'	1313	1313	0.08
4	A'	1108	1108	183.69
5	A'	613	613	34.94
6	A"	600	600	109.40

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.054	-0.353
O3	1.149	0.183
H4	-0.761	-1.277

	C1	O2	O3	H4
C1		1.3192	1.1773	1.8786
O2	1.3192		2.2671	0.9693
O3	1.1773	2.2671		2.4043
H4	1.8786	0.9693	2.4043

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

using model chemistry: wB97X-D/cc-pVQZ

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	-189.125527
Energy at 298.15K	-189.126617
HF Energy	-189.125527
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3882	3882	132.09
2	A'	1948	1948	248.11
3	A'	1263	1263	265.75
4	A'	1125	1125	59.63
5	A'	635	635	3.89
6	A"	552	552	87.82

Atom	x (Å)	y (Å)
C1	0.000	0.406
O2	-0.937	-0.541
O3	1.162	0.252
H4	-1.800	-0.122

	C1	O2	O3	H4
C1		1.3323	1.1721	1.8761
O2	1.3323		2.2433	0.9595
O3	1.1721	2.2433		2.9855
H4	1.8761	0.9595	2.9855

Number	Element	Mulliken
1	C	0.331
2	O	-0.309
3	O	-0.270
4	H	0.248

	x	y	z	Total
	-1.086	-1.706	0.000	2.023
CHELPG
AIM
ESP

	x	y	z
x	3.656	0.174	0.000
y	0.174	3.086	0.000
z	0.000	0.000	2.125

<r²>	34.492
(<r²>)^1/2	5.873