return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at G2
 hartrees
Energy at 0K-78.970163
Energy at 298.15K-78.965231
HF Energy-78.597149
Nuclear repulsion energy36.987421
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 HF/6-31G*
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' 3315 3123 19.08      
2 A' 3229 3042 41.85      
3 A' 3161 2978 40.16      
4 A' 1630 1536 3.46      
5 A' 1609 1516 1.82      
6 A' 1553 1463 0.00      
7 A' 1113 1049 0.45      
8 A' 1083 1021 0.04      
9 A' 460 433 45.34      
10 A" 3412 3215 28.95      
11 A" 3264 3075 36.26      
12 A" 1635 1540 2.91      
13 A" 1309 1234 2.10      
14 A" 871 820 0.81      
15 A" 166 156 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 13904.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 13100.3 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 MP2=FULL/6-31G*
ABC
3.45650 0.75847 0.70402

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 -0.014 -0.695 0.000
C2 -0.014 0.794 0.000
H3 1.006 -1.105 0.000
H4 -0.517 -1.093 0.885
H5 -0.517 -1.093 -0.885
H6 0.100 1.346 -0.924
H7 0.100 1.346 0.924

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.48911.09951.09311.09312.24302.2430
C21.48912.15582.14462.14461.08201.0820
H31.09952.15581.76161.76162.77152.7715
H41.09312.14461.76161.76973.09872.5165
H51.09312.14461.76161.76972.51653.0987
H62.24301.08202.77153.09872.51651.8475
H72.24301.08202.77152.51653.09871.8475

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 120.405 C1 C2 H7 120.405
C2 C1 H3 111.749 C2 C1 H4 111.330
C2 C1 H5 111.330 H3 C1 H4 107.123
H3 C1 H5 107.123 H4 C1 H5 107.957
H6 C2 H7 117.244
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability