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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	-187.382788
Energy at 298.15K	-187.383829
HF Energy	-187.064473
Nuclear repulsion energy	61.628847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3261	4.40
2	A'	1843	1763	273.78
3	A'	1345	1286	6.88
4	A'	1004	960	168.12
5	A'	595	569	41.11
6	A"	544	520	171.00

Atom	x (Å)	y (Å)
C1	0.000	0.450
O2	-1.081	-0.387
O3	1.182	0.218
H4	-0.808	-1.349

	C1	O2	O3	H4
C1		1.3676	1.2046	1.9724
O2	1.3676		2.3429	1.0001
O3	1.2046	2.3429		2.5330
H4	1.9724	1.0001	2.5330

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

using model chemistry: CCD/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	-187.385171
Energy at 298.15K	-187.386163
HF Energy	-187.064410
Nuclear repulsion energy	61.331283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3419	52.85
2	A'	1885	1803	151.48
3	A'	1239	1185	200.44
4	A'	996	953	117.69
5	A'	604	577	7.79
6	A"	481	461	126.30

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-0.959	-0.583
O3	1.192	0.288
H4	-1.858	-0.171

	C1	O2	O3	H4
C1		1.3899	1.1991	1.9508
O2	1.3899		2.3207	0.9892
O3	1.1991	2.3207		3.0843
H4	1.9508	0.9892	3.0843