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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	-188.621411
Energy at 298.15K	-188.622533
HF Energy	-188.147361
Nuclear repulsion energy	63.191268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3759	3564	40.99
2	A'	1974	1871	329.51
3	A'	1353	1282	0.82
4	A'	1140	1081	191.20
5	A'	627	595	33.45
6	A"	600	569	118.98

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.063	-0.361
O3	1.154	0.186
H4	-0.727	-1.275

	C1	O2	O3	H4
C1		1.3335	1.1823	1.8669
O2	1.3335		2.2831	0.9737
O3	1.1823	2.2831		2.3817
H4	1.8669	0.9737	2.3817

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

using model chemistry: MP3/cc-pVDZ

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	-188.623392
Energy at 298.15K	-188.624478
HF Energy	-188.147248
Nuclear repulsion energy	62.921980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3703	124.95
2	A'	2004	1900	231.89
3	A'	1306	1238	267.03
4	A'	1136	1077	58.14
5	A'	633	600	3.80
6	A"	542	514	88.52

Atom	x (Å)	y (Å)
C1	0.000	0.408
O2	-0.944	-0.551
O3	1.168	0.257
H4	-1.798	-0.101

	C1	O2	O3	H4
C1		1.3455	1.1780	1.8684
O2	1.3455		2.2611	0.9652
O3	1.1780	2.2611		2.9874
H4	1.8684	0.9652	2.9874