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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	-188.676125
Energy at 298.15K	-188.677248
HF Energy	-188.174282
Nuclear repulsion energy	63.082952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3490	26.30
2	A'	1891	1797	295.92
3	A'	1324	1258	2.29
4	A'	1121	1065	190.53
5	A'	612	582	36.49
6	A"	629	597	141.56

Atom	x (Å)	y (Å)
C1	0.000	0.468
O2	-1.069	-0.350
O3	1.158	0.155
H4	-0.713	-1.253

	C1	O2	O3	H4
C1		1.3463	1.2001	1.8635
O2	1.3463		2.2841	0.9717
O3	1.2001	2.2841		2.3419
H4	1.8635	0.9717	2.3419

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

using model chemistry: MP2/6-311G*

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	-188.678550
Energy at 298.15K	-188.679641
HF Energy	-188.173979
Nuclear repulsion energy	62.811340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3649	111.99
2	A'	1917	1822	183.77
3	A'	1282	1218	285.93
4	A'	1117	1061	54.78
5	A'	622	591	5.31
6	A"	572	544	116.73

Atom	x (Å)	y (Å)
C1	0.000	0.406
O2	-0.945	-0.534
O3	1.170	0.242
H4	-1.805	-0.105

	C1	O2	O3	H4
C1		1.3323	1.1815	1.8758
O2	1.3323		2.2526	0.9612
O3	1.1815	2.2526		2.9953
H4	1.8758	0.9612	2.9953