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All results from a given calculation for C2H5 (Ethyl radical)

using model chemistry: MP3=FULL/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=FULL/6-31G**
 hartrees
Energy at 0K-78.914662
Energy at 298.15K-78.918556
HF Energy-78.605480
Nuclear repulsion energy37.029909
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=FULL/6-31G**
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' 3270 3270 14.03      
2 A' 3182 3182 26.86      
3 A' 3100 3100 24.86      
4 A' 1556 1556 2.18      
5 A' 1543 1543 2.99      
6 A' 1471 1471 0.19      
7 A' 1105 1105 0.06      
8 A' 1030 1030 0.21      
9 A' 455 455 46.39      
10 A" 3378 3378 16.97      
11 A" 3225 3225 22.81      
12 A" 1558 1558 3.27      
13 A" 1247 1247 2.00      
14 A" 837 837 1.17      
15 A" 155 155 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 13556.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13556.6 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=FULL/6-31G**
ABC
3.48848 0.75881 0.70467

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.013 -0.696 0.000
C2 -0.013 0.795 0.000
H3 1.002 -1.103 0.000
H4 -0.515 -1.091 0.880
H5 -0.515 -1.091 -0.880
H6 0.095 1.344 -0.920
H7 0.095 1.344 0.920

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.49081.09361.08761.08762.24042.2404
C21.49082.15232.14132.14131.07701.0770
H31.09362.15231.75331.75332.76712.7671
H41.08762.14131.75331.76093.08962.5108
H51.08762.14131.75331.76092.51083.0896
H62.24041.07702.76713.08962.51081.8406
H72.24041.07702.76712.51083.08961.8406

picture of Ethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H6 120.645 C1 C2 H7 120.645
C2 C1 H3 111.855 C2 C1 H4 111.336
C2 C1 H5 111.336 H3 C1 H4 106.992
H3 C1 H5 106.992 H4 C1 H5 108.095
H6 C2 H7 117.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability