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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	-188.814592
Energy at 298.15K	-188.815686
HF Energy	-188.215070
Nuclear repulsion energy	63.347992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3721	39.37
2	A'	1908	1908	325.67
3	A'	1335	1335	0.06
4	A'	1103	1103	193.77
5	A'	614	614	34.34
6	A"	578	578	113.39

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.059	-0.360
O3	1.152	0.189
H4	-0.745	-1.277

	C1	O2	O3	H4
C1		1.3283	1.1796	1.8725
O2	1.3283		2.2787	0.9690
O3	1.1796	2.2787		2.3972
H4	1.8725	0.9690	2.3972

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

using model chemistry: CCSD/Def2TZVPP

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	-188.817275
Energy at 298.15K	-188.818345
HF Energy	-188.215890
Nuclear repulsion energy	63.115670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3879	128.40
2	A'	1949	1949	237.66
3	A'	1281	1281	245.72
4	A'	1108	1108	77.65
5	A'	631	631	5.03
6	A"	531	531	87.33

Atom	x (Å)	y (Å)
C1	0.000	0.406
O2	-0.940	-0.549
O3	1.165	0.260
H4	-1.798	-0.118

	C1	O2	O3	H4
C1		1.3406	1.1742	1.8732
O2	1.3406		2.2554	0.9602
O3	1.1742	2.2554		2.9873
H4	1.8732	0.9602	2.9873