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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	-188.699531
Energy at 298.15K	-188.700635
HF Energy	-188.181829
Nuclear repulsion energy	63.156669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3567	26.96
2	A'	1884	1797	284.69
3	A'	1344	1283	1.96
4	A'	1106	1055	181.82
5	A'	615	587	35.91
6	A"	589	562	118.94

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.064	-0.357
O3	1.155	0.181
H4	-0.732	-1.269

	C1	O2	O3	H4
C1		1.3335	1.1854	1.8651
O2	1.3335		2.2830	0.9699
O3	1.1854	2.2830		2.3790
H4	1.8651	0.9699	2.3790

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	-188.701586
Energy at 298.15K	-188.702652
HF Energy	-188.181838
Nuclear repulsion energy	62.859447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3721	110.57
2	A'	1923	1835	204.62
3	A'	1289	1230	248.25
4	A'	1099	1049	70.49
5	A'	626	597	5.92
6	A"	527	503	92.31

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.946	-0.551
O3	1.170	0.256
H4	-1.796	-0.103

	C1	O2	O3	H4
C1		1.3474	1.1799	1.8672
O2	1.3474		2.2642	0.9608
O3	1.1799	2.2642		2.9873
H4	1.8672	0.9608	2.9873