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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-153.678486
Energy at 298.15K-153.683683
HF Energy-153.402825
Nuclear repulsion energy72.765483
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 CISD/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' 3157 2961 27.57      
2 A' 3085 2893 11.67      
3 A' 3049 2859 25.28      
4 A' 1578 1480 7.39      
5 A' 1530 1435 7.38      
6 A' 1504 1410 8.27      
7 A' 1432 1343 5.12      
8 A' 1156 1084 6.74      
9 A' 1063 997 15.01      
10 A' 883 828 2.37      
11 A' 427 400 7.57      
12 A" 3170 2973 29.23      
13 A" 3081 2890 7.64      
14 A" 1569 1472 3.45      
15 A" 1322 1240 0.72      
16 A" 935 877 0.01      
17 A" 379 355 21.80      
18 A" 216 202 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 14767.2 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 13848.7 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 CISD/6-31G
ABC
1.24077 0.31090 0.27420

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.086 -0.535 0.000
C2 0.000 0.544 0.000
O3 -1.340 -0.004 0.000
H4 2.084 -0.079 0.000
H5 0.994 -1.170 0.888
H6 0.994 -1.170 -0.888
H7 0.065 1.197 0.884
H8 0.065 1.197 -0.884

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.53072.48281.09731.09581.09582.19602.1960
C21.53071.44742.17482.17122.17121.10081.1008
O32.48281.44743.42422.75552.75552.04892.0489
H41.09732.17483.42421.77991.77992.54622.5462
H51.09582.17122.75551.77991.77642.54293.0992
H61.09582.17122.75551.77991.77643.09922.5429
H72.19601.10082.04892.54622.54293.09921.7671
H82.19601.10082.04892.54623.09922.54291.7671

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 112.928 C1 C2 H7 112.100
C1 C2 H8 112.100 C2 C1 H4 110.615
C2 C1 H5 110.422 C2 C1 H6 110.422
O3 C2 H7 106.242 O3 C2 H8 106.242
H4 C1 H5 108.504 H4 C1 H6 108.504
H5 C1 H6 108.304 H7 C2 H8 106.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability