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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	-188.799935
Energy at 298.15K	-188.801050
HF Energy	-188.205690
Nuclear repulsion energy	63.706671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3788	3788	51.61
2	A'	1969	1969	383.96
3	A'	1334	1334	0.17
4	A'	1132	1132	204.80
5	A'	625	625	36.75
6	A"	591	591	118.71

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.052	-0.360
O3	1.146	0.192
H4	-0.748	-1.277

	C1	O2	O3	H4
C1		1.3204	1.1716	1.8704
O2	1.3204		2.2664	0.9660
O3	1.1716	2.2664		2.3969
H4	1.8704	0.9660	2.3969

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

using model chemistry: MP3/6-311+G(3df,2p)

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	-188.802872
Energy at 298.15K	-188.803967
HF Energy	-188.206617
Nuclear repulsion energy	63.488480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3938	3938	143.65
2	A'	2008	2008	282.81
3	A'	1291	1291	272.45
4	A'	1138	1138	62.92
5	A'	641	641	4.06
6	A"	550	550	88.00

Atom	x (Å)	y (Å)
C1	0.000	0.402
O2	-0.934	-0.547
O3	1.158	0.261
H4	-1.794	-0.127

	C1	O2	O3	H4
C1		1.3313	1.1668	1.8707
O2	1.3313		2.2429	0.9575
O3	1.1668	2.2429		2.9781
H4	1.8707	0.9575	2.9781