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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	-188.611201
Energy at 298.15K	-188.612295
HF Energy	-188.131127
Nuclear repulsion energy	62.748700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3523	29.22
2	A'	1876	1766	262.79
3	A'	1331	1253	0.23
4	A'	1108	1043	189.61
5	A'	599	564	38.85
6	A"	598	562	133.93

Atom	x (Å)	y (Å)
C1	0.000	0.452
O2	-1.070	-0.354
O3	1.164	0.174
H4	-0.753	-1.274

	C1	O2	O3	H4
C1		1.3391	1.1966	1.8828
O2	1.3391		2.2952	0.9735
O3	1.1966	2.2952		2.4020
H4	1.8828	0.9735	2.4020

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

using model chemistry: QCISD/6-31G**

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	-188.612460
Energy at 298.15K	-188.613516
HF Energy	-188.130478
Nuclear repulsion energy	62.453493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3893	3665	99.62
2	A'	1917	1805	181.90
3	A'	1274	1199	268.99
4	A'	1104	1040	60.94
5	A'	615	579	5.34
6	A"	531	500	98.89

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-0.953	-0.545
O3	1.179	0.247
H4	-1.813	-0.108

	C1	O2	O3	H4
C1		1.3536	1.1913	1.8869
O2	1.3536		2.2741	0.9651
O3	1.1913	2.2741		3.0128
H4	1.8869	0.9651	3.0128