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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-78.880303
Energy at 298.15K-78.884213
HF Energy-78.607443
Nuclear repulsion energy37.007308
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 MP2/6-31+G**
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' 3262 3068 14.55      
2 A' 3169 2981 20.09      
3 A' 3082 2899 23.54      
4 A' 1542 1450 1.14      
5 A' 1521 1431 5.60      
6 A' 1453 1367 1.03      
7 A' 1103 1037 0.01      
8 A' 1016 956 0.56      
9 A' 476 448 70.47      
10 A" 3376 3175 12.24      
11 A" 3216 3025 19.49      
12 A" 1536 1445 5.65      
13 A" 1239 1166 1.53      
14 A" 834 785 1.53      
15 A" 156 147 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 13491.0 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 12689.7 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 MP2/6-31+G**
ABC
3.47491 0.75915 0.70468

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.013 -0.695 0.000
C2 -0.013 0.795 0.000
H3 1.005 -1.101 0.000
H4 -0.514 -1.092 0.883
H5 -0.514 -1.092 -0.883
H6 0.093 1.344 -0.922
H7 0.093 1.344 0.922

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.49001.09581.08961.08962.24082.2408
C21.49002.15162.14232.14231.07861.0786
H31.09582.15161.75671.75672.76762.7676
H41.08962.14231.75671.76543.09202.5110
H51.08962.14231.75671.76542.51103.0920
H62.24081.07862.76763.09202.51101.8439
H72.24081.07862.76762.51103.09201.8439

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 120.633 C1 C2 H7 120.633
C2 C1 H3 111.715 C2 C1 H4 111.352
C2 C1 H5 111.352 H3 C1 H4 106.989
H3 C1 H5 106.989 H4 C1 H5 108.215
H6 C2 H7 117.476
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability