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

using model chemistry: MP2/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/STO-3G
 hartrees
Energy at 0K-151.663475
Energy at 298.15K-151.668486
HF Energy-151.542568
Nuclear repulsion energy71.736374
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/STO-3G
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' 3559 3103 1.87      
2 A' 3378 2945 1.37      
3 A' 3359 2929 4.52      
4 A' 1734 1512 1.58      
5 A' 1663 1450 1.33      
6 A' 1612 1406 0.51      
7 A' 1547 1349 12.69      
8 A' 1213 1058 1.25      
9 A' 1185 1033 5.57      
10 A' 996 868 1.58      
11 A' 420 367 1.78      
12 A" 3562 3106 2.65      
13 A" 3466 3022 7.99      
14 A" 1724 1504 0.75      
15 A" 1393 1214 1.54      
16 A" 944 823 0.07      
17 A" 376 328 25.16      
18 A" 187 163 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 16158.6 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 14088.7 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 MP2/STO-3G
ABC
1.22406 0.29877 0.26451

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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
C11.56632.53581.10321.10291.10292.20862.2086
C21.56631.45972.20422.20932.20931.11321.1132
O32.53581.45973.47122.81692.81692.09052.0905
H41.10322.20423.47121.79151.79152.53942.5394
H51.10292.20932.81691.79151.78942.56003.1242
H61.10292.20932.81691.79151.78943.12422.5600
H72.20861.11322.09052.53942.56003.12421.7923
H82.20861.11322.09052.53943.12422.56001.7923

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 113.808 C1 C2 H7 109.870
C1 C2 H8 109.870 C2 C1 H4 110.105
C2 C1 H5 110.521 C2 C1 H6 110.521
O3 C2 H7 107.923 O3 C2 H8 107.923
H4 C1 H5 108.597 H4 C1 H6 108.597
H5 C1 H6 108.439 H7 C2 H8 107.215
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability