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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	-188.589469
Energy at 298.15K	-188.590577
HF Energy	-188.125309
Nuclear repulsion energy	62.927379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3448	37.85
2	A'	1953	1848	313.98
3	A'	1349	1277	0.34
4	A'	1133	1072	202.07
5	A'	614	581	39.03
6	A"	607	574	144.67

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.065	-0.358
O3	1.159	0.184
H4	-0.750	-1.287

	C1	O2	O3	H4
C1		1.3357	1.1887	1.8901
O2	1.3357		2.2897	0.9810
O3	1.1887	2.2897		2.4108
H4	1.8901	0.9810	2.4108

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

using model chemistry: CCD/6-31G*

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	-188.590994
Energy at 298.15K	-188.592065
HF Energy	-188.124724
Nuclear repulsion energy	62.657428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3585	109.37
2	A'	1987	1880	204.83
3	A'	1303	1233	282.00
4	A'	1128	1068	65.41
5	A'	623	590	4.15
6	A"	546	516	103.79

Atom	x (Å)	y (Å)
C1	0.000	0.412
O2	-0.946	-0.549
O3	1.173	0.254
H4	-1.816	-0.115

	C1	O2	O3	H4
C1		1.3491	1.1840	1.8915
O2	1.3491		2.2669	0.9724
O3	1.1840	2.2669		3.0126
H4	1.8915	0.9724	3.0126