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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	-38.138005
Energy at 298.15K	-38.139080
HF Energy	-38.138005
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3707	25.82
2	A'	1889	1889	360.56
3	A'	1300	1300	0.21
4	A'	1105	1105	201.07
5	A'	591	591	38.98
6	A"	586	586	135.76

Atom	x (Å)	y (Å)
C1	0.000	0.452
O2	-1.072	-0.351
O3	1.167	0.171
H4	-0.762	-1.280

	C1	O2	O3	H4
C1		1.3389	1.2001	1.8922
O2	1.3389		2.2985	0.9799
O3	1.2001	2.2985		2.4137
H4	1.8922	0.9799	2.4137

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

using model chemistry: wB97X-D/CEP-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	-38.141487
Energy at 298.15K	-38.142534
HF Energy	-38.141487
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3874	103.37
2	A'	1933	1933	248.39
3	A'	1263	1263	294.54
4	A'	1101	1101	57.71
5	A'	607	607	4.38
6	A"	533	533	107.82

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-0.955	-0.544
O3	1.182	0.244
H4	-1.817	-0.097

	C1	O2	O3	H4
C1		1.3532	1.1944	1.8878
O2	1.3532		2.2779	0.9709
O3	1.1944	2.2779		3.0186
H4	1.8878	0.9709	3.0186

Number	Element	Mulliken
1	C	-0.078
2	O	-0.275
3	O	-0.055
4	H	0.409

	x	y	z	Total
	-1.001	-1.915	0.000	2.161
CHELPG
AIM
ESP

	x	y	z
x	3.264	0.083	0.000
y	0.083	2.610	0.000
z	0.000	0.000	1.657

<r²>	29.407
(<r²>)^1/2	5.423