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 CH3CH2O (Ethoxy radical)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-153.899009
Energy at 298.15K 
HF Energy-153.460133
Nuclear repulsion energy73.796312
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 QCISD/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' 3149 2999 23.39      
2 A' 3072 2926 12.65      
3 A' 2984 2841 23.91      
4 A' 1546 1472 5.21      
5 A' 1480 1409 23.54      
6 A' 1458 1389 7.20      
7 A' 1404 1337 4.32      
8 A' 1139 1084 6.87      
9 A' 1101 1048 13.85      
10 A' 918 874 0.20      
11 A' 435 414 6.59      
12 A" 3161 3010 21.95      
13 A" 3004 2860 10.33      
14 A" 1533 1460 3.65      
15 A" 1239 1180 0.18      
16 A" 860 819 0.02      
17 A" 252 240 3.19      
18 A" 463i 441i 36.84      

Unscaled Zero Point Vibrational Energy (zpe) 14135.0 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 13460.7 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 QCISD/6-31G*
ABC
1.28787 0.31894 0.28255

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.055 -0.573 0.000
C2 0.000 0.526 0.000
O3 -1.310 0.057 0.000
H4 2.066 -0.146 0.000
H5 0.943 -1.205 0.888
H6 0.943 -1.205 -0.888
H7 0.100 1.192 0.877
H8 0.100 1.192 -0.877

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52322.44721.09761.09581.09582.19052.1905
C21.52321.39162.17262.16202.16201.10621.1062
O32.44721.39163.38212.73072.73072.01162.0116
H41.09762.17263.38211.78081.78082.53532.5353
H51.09582.16202.73071.78081.77642.54153.0944
H61.09582.16202.73071.78081.77643.09442.5415
H72.19051.10622.01162.53532.54153.09441.7544
H82.19051.10622.01162.53533.09442.54151.7544

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 114.118 C1 C2 H7 111.861
C1 C2 H8 111.861 C2 C1 H4 110.943
C2 C1 H5 110.209 C2 C1 H6 110.209
O3 C2 H7 106.737 O3 C2 H8 106.737
H4 C1 H5 108.560 H4 C1 H6 108.560
H5 C1 H6 108.290 H7 C2 H8 104.930
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability