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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	-188.824053
Energy at 298.15K	-188.825142
HF Energy	-188.208336
Nuclear repulsion energy	63.189094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3692	3554	37.11
2	A'	1867	1797	318.51
3	A'	1323	1273	0.20
4	A'	1094	1053	191.12
5	A'	608	585	33.52
6	A"	572	551	109.56

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.062	-0.358
O3	1.156	0.185
H4	-0.749	-1.277

	C1	O2	O3	H4
C1		1.3302	1.1842	1.8767
O2	1.3302		2.2832	0.9715
O3	1.1842	2.2832		2.4015
H4	1.8767	0.9715	2.4015

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

using model chemistry: QCISD/aug-cc-pVTZ

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	-188.826793
Energy at 298.15K	-188.827860
HF Energy	-188.209240
Nuclear repulsion energy	62.961697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3704	124.77
2	A'	1911	1839	238.14
3	A'	1270	1223	246.54
4	A'	1096	1055	73.41
5	A'	624	600	5.24
6	A"	530	510	84.24

Atom	x (Å)	y (Å)
C1	0.000	0.408
O2	-0.943	-0.548
O3	1.169	0.256
H4	-1.803	-0.115

	C1	O2	O3	H4
C1		1.3426	1.1785	1.8775
O2	1.3426		2.2596	0.9627
O3	1.1785	2.2596		2.9950
H4	1.8775	0.9627	2.9950