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: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-151.664432
Energy at 298.15K-151.669442
HF Energy-151.542593
Nuclear repulsion energy71.744805
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 MP2=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3560 3164 1.86      
2 A' 3378 3003 1.36      
3 A' 3360 2986 4.52      
4 A' 1734 1541 1.59      
5 A' 1663 1478 1.34      
6 A' 1612 1433 0.51      
7 A' 1547 1375 12.66      
8 A' 1213 1078 1.25      
9 A' 1185 1054 5.57      
10 A' 996 885 1.58      
11 A' 420 374 1.77      
12 A" 3563 3167 2.63      
13 A" 3467 3082 7.98      
14 A" 1725 1533 0.76      
15 A" 1393 1238 1.55      
16 A" 944 839 0.07      
17 A" 375 334 25.20      
18 A" 187 166 0.92      

Unscaled Zero Point Vibrational Energy (zpe) 16160.9 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 14365.5 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 MP2=FULL/STO-3G
ABC
1.22440 0.29884 0.26458

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.097 -0.570 0.000
C2 0.000 0.548 0.000
O3 -1.366 0.033 0.000
H4 2.102 -0.115 0.000
H5 1.000 -1.207 0.895
H6 1.000 -1.207 -0.895
H7 0.121 1.197 0.896
H8 0.121 1.197 -0.896

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.56602.53541.10311.10281.10282.20832.2083
C21.56601.45962.20392.20902.20901.11321.1132
O32.53541.45963.47092.81662.81662.09032.0903
H41.10312.20393.47091.79131.79132.53912.5391
H51.10282.20902.81661.79131.78922.55973.1238
H61.10282.20902.81661.79131.78923.12382.5597
H72.20831.11322.09032.53912.55973.12381.7920
H82.20831.11322.09032.53913.12382.55971.7920

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 113.812 C1 C2 H7 109.872
C1 C2 H8 109.872 C2 C1 H4 110.111
C2 C1 H5 110.525 C2 C1 H6 110.525
O3 C2 H7 107.921 O3 C2 H8 107.921
H4 C1 H5 108.593 H4 C1 H6 108.593
H5 C1 H6 108.435 H7 C2 H8 107.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability