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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	-187.395009
Energy at 298.15K	-187.396008
HF Energy	-187.062566
Nuclear repulsion energy	61.182672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3216	1.91
2	A'	1714	1647	149.94
3	A'	1328	1277	7.12
4	A'	957	920	176.48
5	A'	574	552	42.67
6	A"	520	499	159.47

Atom	x (Å)	y (Å)
C1	0.000	0.457
O2	-1.091	-0.382
O3	1.192	0.208
H4	-0.810	-1.346

	C1	O2	O3	H4
C1		1.3761	1.2174	1.9764
O2	1.3761		2.3576	1.0037
O3	1.2174	2.3576		2.5344
H4	1.9764	1.0037	2.5344

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

using model chemistry: QCISD/3-21G*

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	-187.396734
Energy at 298.15K	-187.397686
HF Energy	-187.062579
Nuclear repulsion energy	60.872281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3394	47.18
2	A'	1779	1710	83.47
3	A'	1214	1166	185.79
4	A'	956	919	108.10
5	A'	590	567	12.02
6	A"	456	438	126.67

Atom	x (Å)	y (Å)
C1	0.000	0.427
O2	-0.968	-0.585
O3	1.201	0.286
H4	-1.866	-0.165

	C1	O2	O3	H4
C1		1.4007	1.2097	1.9580
O2	1.4007		2.3379	0.9918
O3	1.2097	2.3379		3.1007
H4	1.9580	0.9918	3.1007