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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	-188.629152
Energy at 298.15K	-188.630266
HF Energy	-188.145712
Nuclear repulsion energy	62.781493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3499	43.01
2	A'	1886	1793	269.32
3	A'	1322	1257	1.09
4	A'	1114	1059	175.12
5	A'	611	581	30.23
6	A"	611	581	111.77

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.072	-0.353
O3	1.164	0.177
H4	-0.735	-1.272

	C1	O2	O3	H4
C1		1.3377	1.1948	1.8695
O2	1.3377		2.2980	0.9787
O3	1.1948	2.2980		2.3887
H4	1.8695	0.9787	2.3887

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

using model chemistry: MP2=FULL/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	-188.631241
Energy at 298.15K	-188.632321
HF Energy	-188.145368
Nuclear repulsion energy	62.511230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3838	3648	135.32
2	A'	1912	1817	180.28
3	A'	1267	1205	257.30
4	A'	1123	1067	49.68
5	A'	617	587	4.65
6	A"	552	525	90.29

Atom	x (Å)	y (Å)
C1	0.000	0.412
O2	-0.954	-0.544
O3	1.179	0.245
H4	-1.801	-0.074

	C1	O2	O3	H4
C1		1.3505	1.1908	1.8658
O2	1.3505		2.2740	0.9695
O3	1.1908	2.2740		2.9974
H4	1.8658	0.9695	2.9974