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

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-79.002506
Energy at 298.15K-79.006348
HF Energy-78.627999
Nuclear repulsion energy36.930123
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 CCSD(T)/cc-pVTZ
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' 3158 3079        
2 A' 3066 2988        
3 A' 2984 2909        
4 A' 1493 1456        
5 A' 1480 1443        
6 A' 1403 1368        
7 A' 1070 1043        
8 A' 987 963        
9 A' 469 457        
10 A" 3261 3179        
11 A" 3109 3031        
12 A" 1493 1455        
13 A" 1201 1170        
14 A" 809 788        
15 A" 129 126        

Unscaled Zero Point Vibrational Energy (zpe) 13056.1 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 12727.1 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 CCSD(T)/cc-pVTZ
ABC
3.46261 0.75634 0.70148

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.011 -0.696 0.000
C2 -0.011 0.796 0.000
H3 1.010 -1.102 0.000
H4 -0.510 -1.097 0.885
H5 -0.510 -1.097 -0.885
H6 0.069 1.349 -0.926
H7 0.069 1.349 0.926

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.49231.09891.09201.09202.24622.2462
C21.49232.15552.14812.14811.08121.0812
H31.09892.15551.75891.75892.78382.7838
H41.09202.14811.75891.76983.09742.5134
H51.09202.14811.75891.76982.51343.0974
H62.24621.08122.78383.09742.51341.8515
H72.24621.08122.78382.51343.09741.8515

picture of Ethyl radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability