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All results from a given calculation for CH3OO (methylperoxy radical)

using model chemistry: HF/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 HF/6-31+G**
 hartrees
Energy at 0K-189.212266
Energy at 298.15K-189.216056
HF Energy-189.212266
Nuclear repulsion energy75.926062
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/6-31+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' 3322 3004 18.12      
2 A' 3217 2908 32.97      
3 A' 1625 1470 11.57      
4 A' 1594 1441 1.72      
5 A' 1334 1206 16.32      
6 A' 1280 1157 68.38      
7 A' 1056 955 33.30      
8 A' 534 483 4.55      
9 A" 3305 2989 30.99      
10 A" 1609 1455 6.65      
11 A" 1268 1147 2.93      
12 A" 180 163 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 10161.8 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 9188.3 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 HF/6-31+G**
ABC
1.80934 0.38874 0.34059

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.137      
2 O -0.217      
3 O -0.074      
4 H 0.144      
5 H 0.142      
6 H 0.142      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.141 -1.400 0.000 2.558
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.215 -0.440 -0.002
y -0.440 -18.443 -0.002
z -0.002 -0.002 -17.008
Traceless
 xyz
x 0.510 -0.440 -0.002
y -0.440 -1.332 -0.002
z -0.002 -0.002 0.821
Polar
3z2-r21.642
x2-y21.228
xy-0.440
xz-0.002
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.888 0.082 0.002
y 0.082 2.616 -0.000
z 0.002 -0.000 2.498


<r2> (average value of r2) Å2
<r2> 41.257
(<r2>)1/2 6.423