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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-153.899741
Energy at 298.15K 
HF Energy-153.460489
Nuclear repulsion energy73.903783
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 MP3=FULL/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' 3190 2993 20.37      
2 A' 3109 2918 10.78      
3 A' 3046 2858 20.79      
4 A' 1558 1462 5.86      
5 A' 1499 1407 16.86      
6 A' 1474 1383 11.21      
7 A' 1428 1340 4.82      
8 A' 1148 1077 6.76      
9 A' 1110 1042 16.31      
10 A' 929 871 0.35      
11 A' 438 411 6.25      
12 A" 3201 3004 20.28      
13 A" 3083 2892 10.11      
14 A" 1548 1452 3.48      
15 A" 1304 1224 0.73      
16 A" 899 844 0.00      
17 A" 272 255 7.30      
18 A" 202i 189i 24.40      

Unscaled Zero Point Vibrational Energy (zpe) 14516.9 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 13621.2 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 MP3=FULL/6-31G*
ABC
1.28634 0.32043 0.28359

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.056 -0.569 0.000
C2 0.000 0.528 0.000
O3 -1.310 0.051 0.000
H4 2.064 -0.142 0.000
H5 0.945 -1.199 0.886
H6 0.945 -1.199 -0.886
H7 0.097 1.186 0.878
H8 0.097 1.186 -0.878

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52222.44551.09531.09321.09322.18352.1835
C21.52221.39422.17022.15872.15871.10111.1011
O32.44551.39423.37982.72602.72602.00912.0091
H41.09532.17023.37981.77671.77672.53072.5307
H51.09322.15872.72601.77671.77272.53063.0850
H61.09322.15872.72601.77671.77273.08502.5306
H72.18351.10112.00912.53072.53063.08501.7561
H82.18351.10112.00912.53073.08502.53061.7561

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 113.897 C1 C2 H7 111.674
C1 C2 H8 111.674 C2 C1 H4 110.968
C2 C1 H5 110.175 C2 C1 H6 110.175
O3 C2 H7 106.659 O3 C2 H8 106.659
H4 C1 H5 108.555 H4 C1 H6 108.555
H5 C1 H6 108.347 H7 C2 H8 105.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability