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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-153.979397
Energy at 298.15K 
HF Energy-153.477208
Nuclear repulsion energy74.196376
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3209 3031 11.76      
2 A' 3114 2941 8.03      
3 A' 3038 2870 15.49      
4 A' 1529 1444 4.75      
5 A' 1448 1367 22.35      
6 A' 1427 1348 9.85      
7 A' 1393 1315 4.03      
8 A' 1123 1060 8.88      
9 A' 1100 1039 11.65      
10 A' 913 863 0.00      
11 A' 425 402 5.20      
12 A" 3220 3041 11.10      
13 A" 3081 2910 4.24      
14 A" 1517 1433 3.55      
15 A" 1278 1207 0.64      
16 A" 863 815 0.03      
17 A" 250 236 3.54      
18 A" 436i 412i 36.37      

Unscaled Zero Point Vibrational Energy (zpe) 14245.5 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 13454.9 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 MP2/6-31G(2df,p)
ABC
1.30710 0.32142 0.28507

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.047 -0.582 0.000
C2 0.000 0.522 0.000
O3 -1.302 0.071 0.000
H4 2.054 -0.163 0.000
H5 0.933 -1.210 0.884
H6 0.933 -1.210 -0.884
H7 0.108 1.185 0.872
H8 0.108 1.185 -0.872

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52122.43771.09141.09001.09002.18192.1819
C21.52121.37782.16542.15652.15651.10021.1002
O32.43771.37783.36442.72332.72331.99701.9970
H41.09142.16543.36441.77061.77062.52242.5224
H51.09002.15652.72331.77061.76712.53253.0813
H61.09002.15652.72331.77061.76713.08132.5325
H72.18191.10021.99702.52242.53253.08131.7433
H82.18191.10021.99702.52243.08132.53251.7433

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 114.376 C1 C2 H7 111.676
C1 C2 H8 111.676 C2 C1 H4 110.888
C2 C1 H5 110.263 C2 C1 H6 110.263
O3 C2 H7 106.856 O3 C2 H8 106.856
H4 C1 H5 108.521 H4 C1 H6 108.521
H5 C1 H6 108.313 H7 C2 H8 104.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability