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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	-188.358185
Energy at 298.15K	-188.359253
HF Energy	-188.023599
Nuclear repulsion energy	61.213419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3309	19.82
2	A'	1815	1724	723.57
3	A'	1299	1235	6.00
4	A'	1015	965	151.87
5	A'	577	548	34.36
6	A"	604	574	205.08

Atom	x (Å)	y (Å)
C1	0.000	0.453
O2	-1.088	-0.382
O3	1.195	0.210
H4	-0.857	-1.345

	C1	O2	O3	H4
C1		1.3713	1.2197	1.9922
O2	1.3713		2.3589	0.9911
O3	1.2197	2.3589		2.5753
H4	1.9922	0.9911	2.5753

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

using model chemistry: MP2=FULL/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	-188.362610
Energy at 298.15K	-188.363655
HF Energy	-188.024459
Nuclear repulsion energy	61.037844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3481	86.73
2	A'	1877	1783	614.96
3	A'	1215	1154	232.72
4	A'	1014	963	115.33
5	A'	581	552	7.64
6	A"	572	544	140.45

Atom	x (Å)	y (Å)
C1	0.000	0.428
O2	-0.970	-0.568
O3	1.204	0.269
H4	-1.869	-0.177

	C1	O2	O3	H4
C1		1.3898	1.2141	1.9645
O2	1.3898		2.3290	0.9801
O3	1.2141	2.3290		3.1049
H4	1.9645	0.9801	3.1049