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All results from a given calculation for CH3OCH2 (methoxymethyl radical)

using model chemistry: LSDA/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-153.548059
Energy at 298.15K-153.552955
HF Energy-153.548059
Nuclear repulsion energy77.797774
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 LSDA/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 3212 3152 10.64      
2 A 3093 3035 10.64      
3 A 3051 2994 16.14      
4 A 2994 2938 42.49      
5 A 2930 2875 53.93      
6 A 1458 1431 23.93      
7 A 1442 1415 8.81      
8 A 1422 1395 11.24      
9 A 1400 1373 0.44      
10 A 1332 1307 97.19      
11 A 1214 1191 13.73      
12 A 1130 1109 0.33      
13 A 1109 1088 4.42      
14 A 1009 991 27.99      
15 A 542 532 53.85      
16 A 427 419 4.25      
17 A 310 304 5.51      
18 A 174 171 1.80      

Unscaled Zero Point Vibrational Energy (zpe) 14123.6 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13859.5 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 LSDA/6-31G**
ABC
1.56750 0.36561 0.31586

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.089 -0.544 -0.037
C2 -1.117 0.165 0.012
C3 1.184 0.226 0.069
H4 -1.936 -0.554 -0.134
H5 -1.242 0.671 0.990
H6 -1.160 0.933 -0.787
H7 2.121 -0.324 -0.036
H8 1.104 1.283 -0.221

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40011.34342.02752.07482.07502.04442.0984
C21.40012.30291.09991.10761.10983.27552.4977
C31.34342.30293.22292.63342.59361.09151.0985
H42.02751.09993.22291.80191.80064.06533.5534
H52.07481.10762.63341.80191.79773.65472.7102
H62.07501.10982.59361.80061.79773.59312.3598
H72.04443.27551.09154.06533.65473.59311.9103
H82.09842.49771.09853.55342.71022.35981.9103

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 107.782 O1 C2 H5 111.122
O1 C2 H6 110.998 O1 C3 H7 113.799
O1 C3 H8 118.139 C2 O1 C3 114.139
H4 C2 H5 109.423 H4 C2 H6 109.154
H5 C2 H6 108.335 H7 C3 H8 121.450
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.316      
2 C -0.218      
3 C -0.147      
4 H 0.159      
5 H 0.148      
6 H 0.138      
7 H 0.129      
8 H 0.108      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.926 0.880 -0.308 1.313
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.737 -0.201 -0.500
y -0.201 -19.437 -0.306
z -0.500 -0.306 -20.259
Traceless
 xyz
x 3.111 -0.201 -0.500
y -0.201 -0.939 -0.306
z -0.500 -0.306 -2.172
Polar
3z2-r2-4.345
x2-y22.700
xy-0.201
xz-0.500
yz-0.306


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.143 0.076 -0.002
y 0.076 3.654 -0.111
z -0.002 -0.111 2.918


<r2> (average value of r2) Å2
<r2> 48.000
(<r2>)1/2 6.928