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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	-188.685888
Energy at 298.15K	-188.687001
HF Energy	-188.174490
Nuclear repulsion energy	63.140700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3513	13.17
2	A'	1882	1802	295.01
3	A'	1341	1284	3.82
4	A'	1114	1066	188.05
5	A'	612	586	39.22
6	A"	611	585	141.65

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.062	-0.357
O3	1.156	0.181
H4	-0.755	-1.279

	C1	O2	O3	H4
C1		1.3315	1.1860	1.8833
O2	1.3315		2.2818	0.9714
O3	1.1860	2.2818		2.4046
H4	1.8833	0.9714	2.4046

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

using model chemistry: QCISD/6-311G*

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	-188.687833
Energy at 298.15K	-188.688911
HF Energy	-188.174363
Nuclear repulsion energy	62.866771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3846	3682	83.68
2	A'	1925	1843	199.87
3	A'	1299	1244	278.42
4	A'	1097	1050	62.94
5	A'	627	600	6.06
6	A"	549	526	112.16

Atom	x (Å)	y (Å)
C1	0.000	0.411
O2	-0.944	-0.549
O3	1.170	0.257
H4	-1.807	-0.126

	C1	O2	O3	H4
C1		1.3460	1.1799	1.8855
O2	1.3460		2.2620	0.9616
O3	1.1799	2.2620		3.0018
H4	1.8855	0.9616	3.0018