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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	-187.393506
Energy at 298.15K	-187.394572
HF Energy	-187.063244
Nuclear repulsion energy	61.323386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3225	7.04
2	A'	1796	1714	376.17
3	A'	1327	1267	8.08
4	A'	1008	963	133.62
5	A'	585	559	36.48
6	A"	587	561	165.42

Atom	x (Å)	y (Å)
C1	0.000	0.450
O2	-1.089	-0.380
O3	1.191	0.211
H4	-0.822	-1.347

	C1	O2	O3	H4
C1		1.3691	1.2152	1.9758
O2	1.3691		2.3556	1.0030
O3	1.2152	2.3556		2.5456
H4	1.9758	1.0030	2.5456

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

using model chemistry: MP2=FULL/3-21G

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	-187.396057
Energy at 298.15K	-187.397074
HF Energy	-187.062815
Nuclear repulsion energy	61.009692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3557	3396	71.98
2	A'	1818	1736	226.87
3	A'	1221	1165	204.57
4	A'	1002	956	119.11
5	A'	591	564	6.07
6	A"	521	498	124.86

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-0.969	-0.576
O3	1.202	0.276
H4	-1.862	-0.146

	C1	O2	O3	H4
C1		1.3926	1.2110	1.9475
O2	1.3926		2.3317	0.9911
O3	1.2110	2.3317		3.0927
H4	1.9475	0.9911	3.0927