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

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

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-pVDZ
 hartrees
Energy at 0K-78.916594
Energy at 298.15K-78.920449
HF Energy-78.603475
Nuclear repulsion energy36.544900
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-pVDZ
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' 3155 3088        
2 A' 3080 3014        
3 A' 2994 2930        
4 A' 1479 1447        
5 A' 1463 1432        
6 A' 1392 1362        
7 A' 1076 1053        
8 A' 980 959        
9 A' 447 438        
10 A" 3262 3193        
11 A" 3126 3060        
12 A" 1474 1443        
13 A" 1190 1165        
14 A" 800 783        
15 A" 155 151        

Unscaled Zero Point Vibrational Energy (zpe) 13035.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 12759.3 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-pVDZ
ABC
3.36539 0.74398 0.68979

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.014 -0.701 0.000
C2 -0.014 0.802 0.000
H3 1.020 -1.113 0.000
H4 -0.521 -1.106 0.896
H5 -0.521 -1.106 -0.896
H6 0.097 1.360 -0.938
H7 0.097 1.360 0.938

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.50271.11341.10661.10662.26712.2671
C21.50272.17662.16812.16811.09741.0974
H31.11342.17661.78271.78272.80182.8018
H41.10662.16811.78271.79293.13522.5426
H51.10662.16811.78271.79292.54263.1352
H62.26711.09742.80183.13522.54261.8767
H72.26711.09742.80182.54263.13521.8767

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