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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	-188.618421
Energy at 298.15K	-188.619541
HF Energy	-188.163822
Nuclear repulsion energy	63.289172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3820	58.80
2	A'	1952	1952	399.00
3	A'	1352	1352	0.09
4	A'	1133	1133	211.53
5	A'	626	626	35.78
6	A"	593	593	121.25

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.060	-0.363
O3	1.154	0.193
H4	-0.754	-1.280

	C1	O2	O3	H4
C1		1.3292	1.1803	1.8768
O2	1.3292		2.2834	0.9666
O3	1.1803	2.2834		2.4110
H4	1.8768	0.9666	2.4110

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

using model chemistry: CID/daug-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	-188.620737
Energy at 298.15K	-188.621831
HF Energy	-188.164676
Nuclear repulsion energy	63.077800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3953	3953	145.35
2	A'	1992	1992	299.04
3	A'	1311	1311	271.77
4	A'	1126	1126	71.40
5	A'	639	639	4.47
6	A"	545	545	86.27

Atom	x (Å)	y (Å)
C1	0.000	0.404
O2	-0.941	-0.550
O3	1.167	0.263
H4	-1.802	-0.128

	C1	O2	O3	H4
C1		1.3402	1.1750	1.8789
O2	1.3402		2.2594	0.9591
O3	1.1750	2.2594		2.9944
H4	1.8789	0.9591	2.9944