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

using model chemistry: ROMP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-311G**
 hartrees
Energy at 0K-153.960110
Energy at 298.15K 
HF Energy-153.497656
Nuclear repulsion energy74.081878
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 ROMP2/6-311G**
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' 3175 3175        
2 A' 3084 3084        
3 A' 3023 3023        
4 A' 1518 1518        
5 A' 1443 1443        
6 A' 1425 1425        
7 A' 1399 1399        
8 A' 1125 1125        
9 A' 1101 1101        
10 A' 914 914        
11 A' 434 434        
12 A" 3186 3186        
13 A" 3066 3066        
14 A" 1508 1508        
15 A" 1281 1281        
16 A" 873 873        
17 A" 261 261        
18 A" 404i 404i        

Unscaled Zero Point Vibrational Energy (zpe) 14205.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14205.9 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 ROMP2/6-311G**
ABC
1.30230 0.32060 0.28437

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.049 -0.581 0.000
C2 0.000 0.523 0.000
O3 -1.304 0.069 0.000
H4 2.059 -0.161 0.000
H5 0.933 -1.209 0.886
H6 0.933 -1.209 -0.886
H7 0.105 1.185 0.875
H8 0.105 1.185 -0.875

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52302.44081.09421.09241.09242.18492.1849
C21.52301.38052.17002.15812.15811.10171.1017
O32.44081.38053.37092.72412.72411.99861.9986
H41.09422.17003.37091.77581.77582.52902.5290
H51.09242.15812.72411.77581.77132.53373.0851
H61.09242.15812.72411.77581.77133.08512.5337
H72.18491.10171.99862.52902.53373.08511.7491
H82.18491.10171.99862.52903.08512.53371.7491

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 114.323 C1 C2 H7 111.705
C1 C2 H8 111.705 C2 C1 H4 110.967
C2 C1 H5 110.121 C2 C1 H6 110.121
O3 C2 H7 106.713 O3 C2 H8 106.713
H4 C1 H5 108.614 H4 C1 H6 108.614
H5 C1 H6 108.340 H7 C2 H8 105.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability