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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	-188.933137
Energy at 298.15K	-188.934232
HF Energy	-188.772692
Nuclear repulsion energy	62.864669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3661	23.39
2	A'	1868	1868	261.73
3	A'	1313	1313	0.10
4	A'	1096	1096	171.38
5	A'	596	596	36.25
6	A"	607	607	124.84

Atom	x (Å)	y (Å)
C1	0.000	0.449
O2	-1.068	-0.349
O3	1.163	0.172
H4	-0.760	-1.276

	C1	O2	O3	H4
C1		1.3332	1.1953	1.8850
O2	1.3332		2.2909	0.9766
O3	1.1953	2.2909		2.4073
H4	1.8850	0.9766	2.4073

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

using model chemistry: B2PLYP=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	-188.934928
Energy at 298.15K	-188.935992
HF Energy	-188.773767
Nuclear repulsion energy	62.574316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3844	106.32
2	A'	1903	1903	174.65
3	A'	1251	1251	267.65
4	A'	1105	1105	53.25
5	A'	613	613	4.69
6	A"	547	547	97.92

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-0.951	-0.541
O3	1.177	0.242
H4	-1.812	-0.101

	C1	O2	O3	H4
C1		1.3490	1.1903	1.8841
O2	1.3490		2.2677	0.9667
O3	1.1903	2.2677		3.0089
H4	1.8841	0.9667	3.0089