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

using model chemistry: MP4/aug-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 MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-78.929290
Energy at 298.15K-78.933127
HF Energy-78.606431
Nuclear repulsion energy36.558532
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 MP4/6-31G*
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' 3193 3120        
2 A' 3094 3023        
3 A' 3014 2944        
4 A' 1531 1496        
5 A' 1517 1482        
6 A' 1453 1419        
7 A' 1090 1065        
8 A' 1018 995        
9 A' 455 445        
10 A" 3296 3219        
11 A" 3137 3065        
12 A" 1538 1502        
13 A" 1231 1203        
14 A" 829 810        
15 A" 145 142        

Unscaled Zero Point Vibrational Energy (zpe) 13271.0 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 12964.4 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 MP4/aug-cc-pVDZ
ABC
3.37935 0.74294 0.68889

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.011 -0.703 0.000
C2 -0.011 0.802 0.000
H3 1.023 -1.111 0.000
H4 -0.517 -1.106 0.896
H5 -0.517 -1.106 -0.896
H6 0.073 1.362 -0.936
H7 0.073 1.362 0.936

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.50491.11161.10501.10502.26842.2684
C21.50492.17492.16802.16801.09401.0940
H31.11162.17491.78131.78132.80952.8095
H41.10502.16801.78131.79153.12972.5378
H51.10502.16801.78131.79152.53783.1297
H62.26841.09402.80953.12972.53781.8726
H72.26841.09402.80952.53783.12971.8726

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