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

using model chemistry: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-78.885846
Energy at 298.15K-78.889780
HF Energy-78.605451
Nuclear repulsion energy37.067639
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=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 3055 13.62      
2 A' 3184 2975 23.20      
3 A' 3095 2892 21.53      
4 A' 1554 1452 1.89      
5 A' 1540 1439 3.58      
6 A' 1464 1368 0.51      
7 A' 1110 1037 0.05      
8 A' 1026 958 0.25      
9 A' 473 442 46.92      
10 A" 3384 3162 14.61      
11 A" 3230 3018 19.32      
12 A" 1554 1452 3.54      
13 A" 1247 1165 2.06      
14 A" 838 783 1.57      
15 A" 171 160 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 13569.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 12679.2 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=FULL/6-31G**
ABC
3.48598 0.76159 0.70724

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.015 -0.694 0.000
C2 -0.015 0.794 0.000
H3 1.000 -1.101 0.000
H4 -0.516 -1.091 0.881
H5 -0.516 -1.091 -0.881
H6 0.107 1.341 -0.920
H7 0.107 1.341 0.920

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.48731.09421.08801.08802.23592.2359
C21.48732.14982.13932.13931.07711.0771
H31.09422.14981.75321.75322.75792.7579
H41.08802.13931.75321.76133.08892.5102
H51.08802.13931.75321.76132.51023.0889
H62.23591.07712.75793.08892.51021.8396
H72.23591.07712.75792.51023.08891.8396

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 120.519 C1 C2 H7 120.519
C2 C1 H3 111.868 C2 C1 H4 111.403
C2 C1 H5 111.403 H3 C1 H4 106.918
H3 C1 H5 106.918 H4 C1 H5 108.085
H6 C2 H7 117.281
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability