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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	-188.623528
Energy at 298.15K	-188.624616
HF Energy	-188.137437
Nuclear repulsion energy	62.658682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3480	51.53
2	A'	1867	1753	346.08
3	A'	1291	1213	1.16
4	A'	1096	1029	204.56
5	A'	598	562	35.00
6	A"	593	557	135.53

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.072	-0.354
O3	1.168	0.179
H4	-0.768	-1.282

	C1	O2	O3	H4
C1		1.3377	1.1981	1.8914
O2	1.3377		2.3023	0.9768
O3	1.1981	2.3023		2.4254
H4	1.8914	0.9768	2.4254

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

using model chemistry: MP2=FULL/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	-188.626655
Energy at 298.15K	-188.627722
HF Energy	-188.137536
Nuclear repulsion energy	62.435495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3851	3617	145.86
2	A'	1896	1781	233.21
3	A'	1244	1169	266.52
4	A'	1109	1042	64.90
5	A'	607	570	5.12
6	A"	554	520	107.15

Atom	x (Å)	y (Å)
C1	0.000	0.413
O2	-0.954	-0.542
O3	1.182	0.245
H4	-1.817	-0.101

	C1	O2	O3	H4
C1		1.3497	1.1935	1.8886
O2	1.3497		2.2761	0.9686
O3	1.1935	2.2761		3.0187
H4	1.8886	0.9686	3.0187