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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	-188.713585
Energy at 298.15K	-188.714677
HF Energy	-188.198494
Nuclear repulsion energy	63.258845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3536	29.00
2	A'	1910	1823	334.12
3	A'	1327	1267	0.65
4	A'	1101	1051	201.23
5	A'	620	592	36.68
6	A"	566	541	130.41

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.060	-0.360
O3	1.152	0.186
H4	-0.739	-1.278

	C1	O2	O3	H4
C1		1.3312	1.1813	1.8754
O2	1.3312		2.2788	0.9728
O3	1.1813	2.2788		2.3920
H4	1.8754	0.9728	2.3920

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

using model chemistry: CCSD/TZVP

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	-188.716611
Energy at 298.15K	-188.717677
HF Energy	-188.199269
Nuclear repulsion energy	62.991226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3691	115.44
2	A'	1948	1859	241.33
3	A'	1278	1220	248.04
4	A'	1096	1046	81.56
5	A'	631	603	6.17
6	A"	525	501	99.49

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.941	-0.551
O3	1.167	0.259
H4	-1.801	-0.115

	C1	O2	O3	H4
C1		1.3443	1.1761	1.8756
O2	1.3443		2.2582	0.9637
O3	1.1761	2.2582		2.9910
H4	1.8756	0.9637	2.9910