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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-153.852438
Energy at 298.15K 
HF Energy-153.460706
Nuclear repulsion energy74.050287
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' 3218 2980 24.26      
2 A' 3142 2908 11.92      
3 A' 3083 2854 23.97      
4 A' 1579 1462 5.23      
5 A' 1521 1408 17.52      
6 A' 1497 1386 9.70      
7 A' 1451 1343 5.80      
8 A' 1163 1077 6.38      
9 A' 1127 1043 19.14      
10 A' 940 870 0.60      
11 A' 442 409 6.42      
12 A" 3230 2990 24.23      
13 A" 3117 2886 11.48      
14 A" 1568 1452 3.16      
15 A" 1323 1225 0.68      
16 A" 910 843 0.02      
17 A" 274 254 8.16      
18 A" 160i 148i 22.41      

Unscaled Zero Point Vibrational Energy (zpe) 14712.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 13620.7 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
1.29230 0.32147 0.28452

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 1.052 -0.568 0.000
C2 0.000 0.528 0.000
O3 -1.306 0.051 0.000
H4 2.057 -0.141 0.000
H5 0.943 -1.197 0.884
H6 0.943 -1.197 -0.884
H7 0.095 1.184 0.875
H8 0.095 1.184 -0.875

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51922.43751.09191.09031.09032.17982.1798
C21.51921.39032.16322.15572.15571.09791.0979
O32.43751.39033.36832.71952.71952.00332.0033
H41.09192.16323.36831.77111.77112.52432.5243
H51.09032.15572.71951.77111.76732.52803.0796
H61.09032.15572.71951.77111.76733.07962.5280
H72.17981.09792.00332.52432.52803.07961.7502
H82.17981.09792.00332.52433.07962.52801.7502

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 113.742 C1 C2 H7 111.789
C1 C2 H8 111.789 C2 C1 H4 110.823
C2 C1 H5 110.323 C2 C1 H6 110.323
O3 C2 H7 106.652 O3 C2 H8 106.652
H4 C1 H5 108.508 H4 C1 H6 108.508
H5 C1 H6 108.284 H7 C2 H8 105.704
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability