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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	-188.612830
Energy at 298.15K	-188.613916
HF Energy	-188.137194
Nuclear repulsion energy	62.601653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3485	51.68
2	A'	1862	1751	344.94
3	A'	1290	1214	1.15
4	A'	1093	1028	204.91
5	A'	597	561	34.72
6	A"	591	555	135.50

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.073	-0.354
O3	1.169	0.179
H4	-0.767	-1.283

	C1	O2	O3	H4
C1		1.3393	1.1991	1.8926
O2	1.3393		2.3042	0.9773
O3	1.1991	2.3042		2.4261
H4	1.8926	0.9773	2.4261

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

using model chemistry: MP2/6-31+G**

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	-188.615966
Energy at 298.15K	-188.617031
HF Energy	-188.137284
Nuclear repulsion energy	62.378400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3620	145.05
2	A'	1891	1779	231.89
3	A'	1244	1170	265.23
4	A'	1107	1041	66.39
5	A'	605	569	5.13
6	A"	553	520	107.02

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-0.955	-0.542
O3	1.182	0.245
H4	-1.818	-0.101

	C1	O2	O3	H4
C1		1.3513	1.1945	1.8899
O2	1.3513		2.2780	0.9692
O3	1.1945	2.2780		3.0207
H4	1.8899	0.9692	3.0207