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All results from a given calculation for CH3CH2O (Ethoxy radical)

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-152.887613
Energy at 298.15K 
HF Energy-152.615831
Nuclear repulsion energy72.591957
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 CID/3-21G
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' 3176 2959 20.56      
2 A' 3110 2897 8.42      
3 A' 3075 2865 21.79      
4 A' 1605 1496 6.89      
5 A' 1556 1450 4.68      
6 A' 1507 1404 8.67      
7 A' 1431 1333 4.10      
8 A' 1149 1071 5.91      
9 A' 1030 959 14.64      
10 A' 874 814 0.50      
11 A' 400 372 5.90      
12 A" 3184 2966 22.48      
13 A" 3103 2891 5.94      
14 A" 1596 1487 2.87      
15 A" 1336 1245 1.68      
16 A" 944 880 0.02      
17 A" 276 257 10.45      
18 A" 266i 248i 29.82      

Unscaled Zero Point Vibrational Energy (zpe) 14542.7 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 13548.0 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 CID/3-21G
ABC
1.22540 0.31009 0.27277

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.090 -0.532 0.000
C2 0.000 0.552 0.000
O3 -1.344 -0.014 0.000
H4 2.084 -0.076 0.000
H5 0.989 -1.162 0.887
H6 0.989 -1.162 -0.887
H7 0.074 1.198 0.884
H8 0.074 1.198 -0.884

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.53742.48851.09351.09261.09262.19192.1919
C21.53741.45842.17632.16902.16901.09691.0969
O32.48851.45843.42832.74762.74762.06422.0642
H41.09352.17633.42831.77911.77912.53772.5377
H51.09262.16902.74761.77911.77362.53123.0889
H61.09262.16902.74761.77911.77363.08892.5312
H72.19191.09692.06422.53772.53123.08891.7674
H82.19191.09692.06422.53773.08892.53121.7674

picture of Ethoxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 112.310 C1 C2 H7 111.528
C1 C2 H8 111.528 C2 C1 H4 110.489
C2 C1 H5 109.966 C2 C1 H6 109.966
O3 C2 H7 106.913 O3 C2 H8 106.913
H4 C1 H5 108.936 H4 C1 H6 108.936
H5 C1 H6 108.507 H7 C2 H8 107.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability