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

using model chemistry: ROMP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-31G
 hartrees
Energy at 0K-153.670466
Energy at 298.15K-153.675577
HF Energy-153.400399
Nuclear repulsion energy72.548160
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 ROMP2/6-31G
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' 3155 3155        
2 A' 3071 3071        
3 A' 3041 3041        
4 A' 1572 1572        
5 A' 1520 1520        
6 A' 1490 1490        
7 A' 1418 1418        
8 A' 1146 1146        
9 A' 1049 1049        
10 A' 868 868        
11 A' 420 420        
12 A" 3169 3169        
13 A" 3085 3085        
14 A" 1564 1564        
15 A" 1315 1315        
16 A" 922 922        
17 A" 343 343        
18 A" 196 196        

Unscaled Zero Point Vibrational Energy (zpe) 14670.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14670.8 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 ROMP2/6-31G
ABC
1.23829 0.30835 0.27222

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.092 -0.531 0.000
C2 0.000 0.544 0.000
O3 -1.346 -0.009 0.000
H4 2.089 -0.066 0.000
H5 1.004 -1.166 0.890
H6 1.004 -1.166 -0.890
H7 0.060 1.197 0.886
H8 0.060 1.197 -0.886

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.53232.49381.09911.09731.09732.19932.1993
C21.53231.45552.17582.17392.17391.10241.1024
O32.49381.45553.43532.76692.76692.05402.0540
H41.09912.17583.43531.78281.78282.54882.5488
H51.09732.17392.76691.78281.78012.54553.1037
H61.09732.17392.76691.78281.78013.10372.5455
H72.19931.10242.05402.54882.54553.10371.7715
H82.19931.10242.05402.54883.10372.54551.7715

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 113.131 C1 C2 H7 112.145
C1 C2 H8 112.145 C2 C1 H4 110.473
C2 C1 H5 110.426 C2 C1 H6 110.426
O3 C2 H7 106.004 O3 C2 H8 106.004
H4 C1 H5 108.520 H4 C1 H6 108.520
H5 C1 H6 108.412 H7 C2 H8 106.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability