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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	-188.913506
Energy at 298.15K	-188.914511
HF Energy	-188.913506
Nuclear repulsion energy	61.235138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3272	1.40
2	A'	1687	1687	233.74
3	A'	1251	1251	3.45
4	A'	940	940	146.33
5	A'	547	547	33.71
6	A"	567	567	155.93

Atom	x (Å)	y (Å)
C1	0.000	0.453
O2	-1.089	-0.367
O3	1.197	0.195
H4	-0.861	-1.341

	C1	O2	O3	H4
C1		1.3637	1.2244	1.9899
O2	1.3637		2.3542	0.9999
O3	1.2244	2.3542		2.5676
H4	1.9899	0.9999	2.5676

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

using model chemistry: B97D3/6-31G

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	-188.918005
Energy at 298.15K	-188.919002
HF Energy	-188.918005
Nuclear repulsion energy	61.010242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3558	54.67
2	A'	1742	1742	137.77
3	A'	1158	1158	193.45
4	A'	968	968	104.36
5	A'	572	572	9.51
6	A"	534	534	132.76

Atom	x (Å)	y (Å)
C1	0.000	0.433
O2	-0.970	-0.563
O3	1.204	0.258
H4	-1.868	-0.159

	C1	O2	O3	H4
C1		1.3906	1.2164	1.9595
O2	1.3906		2.3236	0.9844
O3	1.2164	2.3236		3.0996
H4	1.9595	0.9844	3.0996

Number	Element	Mulliken
1	C	0.445
2	O	-0.501
3	O	-0.321
4	H	0.376

	x	y	z	Total
	-0.884	-2.055	0.000	2.237
CHELPG
AIM
ESP

	x	y	z
x	3.299	0.398	0.000
y	0.398	2.536	0.000
z	0.000	0.000	1.191

<r²>	36.619
(<r²>)^1/2	6.051