return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3CO (Acetyl radical)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-152.726674
Energy at 298.15K-152.728902
HF Energy-152.296580
Nuclear repulsion energy62.709792
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 893 845 2.94      
2 A' 475 450 6.21      
3 A" 3184 3013 3.11      
4 A" 1513 1432 11.72      
5 A" 989 936 0.00      
6 A" 77 73 0.65      
7 A' 3182 3012 7.33      
8 A' 3084 2919 3.82      
9 A' 2027 1918 140.43      
10 A' 1515 1434 17.07      
11 A' 1417 1341 12.07      
12 A' 1086 1028 17.95      

Unscaled Zero Point Vibrational Energy (zpe) 9720.5 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 9200.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G*
ABC
2.76039 0.33081 0.31268

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.972 -0.661 0.000
C2 0.000 0.505 0.000
O3 1.187 0.465 0.000
H4 -0.434 -1.616 0.000
H5 -1.613 -0.585 0.884
H6 -1.613 -0.585 -0.884

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6
C11.51872.43511.09581.09471.0947
C21.51871.18742.16552.13852.1385
O32.43511.18742.63813.11823.1182
H41.09582.16552.63811.79811.7981
H51.09472.13853.11821.79811.7687
H61.09472.13853.11821.79811.7687

picture of Acetyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 127.861 C2 C1 H4 110.809
C2 C1 H5 108.744 C2 C1 H6 108.744
H4 C1 H5 110.345 H4 C1 H6 110.345
H5 C1 H6 107.776
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability