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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-153.888190
Energy at 298.15K 
HF Energy-153.460452
Nuclear repulsion energy73.848689
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 MP3/6-31G*
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' 3189 2993 20.59      
2 A' 3109 2918 10.87      
3 A' 3047 2860 20.92      
4 A' 1557 1462 5.82      
5 A' 1499 1407 16.52      
6 A' 1473 1382 11.09      
7 A' 1426 1339 4.99      
8 A' 1147 1077 6.77      
9 A' 1109 1041 16.37      
10 A' 927 871 0.37      
11 A' 436 410 6.24      
12 A" 3201 3004 20.55      
13 A" 3083 2894 10.23      
14 A" 1547 1452 3.40      
15 A" 1303 1223 0.71      
16 A" 898 842 0.00      
17 A" 271 254 7.27      
18 A" 200i 187i 24.05      

Unscaled Zero Point Vibrational Energy (zpe) 14510.5 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 13619.6 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 MP3/6-31G*
ABC
1.28463 0.31988 0.28309

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.056 -0.567 0.000
C2 0.000 0.529 0.000
O3 -1.309 0.048 0.000
H4 2.063 -0.137 0.000
H5 0.946 -1.198 0.886
H6 0.946 -1.198 -0.886
H7 0.093 1.188 0.878
H8 0.093 1.188 -0.878

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52212.44381.09491.09331.09332.18572.1857
C21.52211.39512.16782.15952.15951.10151.1015
O32.44381.39513.37722.72482.72482.00962.0096
H41.09492.16783.37721.77671.77672.53092.5309
H51.09332.15952.72481.77671.77282.53343.0873
H61.09332.15952.72481.77671.77283.08732.5334
H72.18571.10152.00962.53092.53343.08731.7559
H82.18571.10152.00962.53093.08732.53341.7559

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 113.728 C1 C2 H7 111.835
C1 C2 H8 111.835 C2 C1 H4 110.803
C2 C1 H5 110.239 C2 C1 H6 110.239
O3 C2 H7 106.612 O3 C2 H8 106.612
H4 C1 H5 108.575 H4 C1 H6 108.575
H5 C1 H6 108.344 H7 C2 H8 105.699
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability