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All results from a given calculation for CH3OCH2 (methoxymethyl 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 C1 2A
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-153.451036
Energy at 298.15K-153.456139
HF Energy-153.451036
Nuclear repulsion energy77.928276
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 3409 3082 23.97      
2 A 3300 2983 35.77      
3 A 3263 2951 35.79      
4 A 3234 2924 65.08      
5 A 3172 2868 62.64      
6 A 1631 1475 4.40      
7 A 1630 1474 11.74      
8 A 1622 1467 4.80      
9 A 1586 1434 11.47      
10 A 1391 1258 204.85      
11 A 1366 1235 71.56      
12 A 1282 1159 5.01      
13 A 1227 1109 16.35      
14 A 1054 953 38.00      
15 A 801 724 25.47      
16 A 451 408 4.42      
17 A 283 256 12.99      
18 A 185 167 2.35      

Unscaled Zero Point Vibrational Energy (zpe) 15442.5 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 13963.1 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
1.63616 0.35818 0.31342

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.085 -0.526 -0.058
C2 -1.131 0.165 0.022
C3 1.199 0.222 0.083
H4 -1.919 -0.553 -0.156
H5 -1.261 0.608 1.004
H6 -1.183 0.947 -0.733
H7 2.105 -0.350 0.022
H8 1.175 1.229 -0.302

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40071.34912.00592.05572.05652.02982.0804
C21.40072.33141.08051.08581.08723.27702.5600
C31.34912.33143.22122.65532.61981.07321.0790
H42.00591.08053.22121.76811.76704.03293.5730
H52.05571.08582.65531.76811.77163.63542.8333
H62.05651.08722.61981.76701.77163.61402.4131
H72.02983.27701.07324.03293.63543.61401.8613
H82.08042.56001.07903.57302.83332.41311.8613

picture of methoxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H4 107.183 O1 C2 H5 110.905
O1 C2 H6 110.876 O1 C3 H7 113.360
O1 C3 H8 117.486 C2 O1 C3 115.948
H4 C2 H5 109.410 H4 C2 H6 109.199
H5 C2 H6 109.225 H7 C3 H8 119.729
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 O -0.409      
2 C -0.116      
3 C -0.082      
4 H 0.136      
5 H 0.123      
6 H 0.111      
7 H 0.131      
8 H 0.105      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.632 1.308 -0.259 1.475
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.460 -0.103 -0.517
y -0.103 -20.167 -0.529
z -0.517 -0.529 -20.580
Traceless
 xyz
x 3.913 -0.103 -0.517
y -0.103 -1.646 -0.529
z -0.517 -0.529 -2.267
Polar
3z2-r2-4.534
x2-y23.707
xy-0.103
xz-0.517
yz-0.529


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.584 0.083 0.025
y 0.083 3.655 -0.051
z 0.025 -0.051 3.478


<r2> (average value of r2) Å2
<r2> 48.358
(<r2>)1/2 6.954