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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	-189.150366
Energy at 298.15K	-189.151403
HF Energy	-189.150366
Nuclear repulsion energy	62.628002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3382	5.87
2	A'	1780	1770	299.27
3	A'	1246	1239	2.23
4	A'	992	986	133.07
5	A'	567	564	24.90
6	A"	568	565	93.17

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.070	-0.362
O3	1.167	0.194
H4	-0.776	-1.306

	C1	O2	O3	H4
C1		1.3382	1.1931	1.9130
O2	1.3382		2.3049	0.9891
O3	1.1931	2.3049		2.4550
H4	1.9130	0.9891	2.4550

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-189.153780
Energy at 298.15K	-189.154814
HF Energy	-189.153780
Nuclear repulsion energy	62.357042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3640	96.90
2	A'	1814	1804	210.96
3	A'	1196	1190	201.97
4	A'	1009	1004	86.76
5	A'	594	590	5.46
6	A"	539	536	81.70

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-0.949	-0.555
O3	1.177	0.257
H4	-1.825	-0.126

	C1	O2	O3	H4
C1		1.3587	1.1882	1.9042
O2	1.3587		2.2763	0.9754
O3	1.1882	2.2763		3.0268
H4	1.9042	0.9754	3.0268

Number	Element	Mulliken
1	C	0.510
2	O	-0.337
3	O	-0.408
4	H	0.235

	x	y	z	Total
	-0.963	-1.645	0.000	1.906
CHELPG
AIM
ESP

	x	y	z
x	4.263	0.310	0.000
y	0.310	3.852	0.000
z	0.000	0.000	2.533

<r²>	35.633
(<r²>)^1/2	5.969