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

using model chemistry: HF/CEP-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 HF/CEP-31G
 hartrees
Energy at 0K-29.445869
Energy at 298.15K-29.450860
HF Energy-29.445869
Nuclear repulsion energy44.629928
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/CEP-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 3459 3118 52.85      
2 A 3362 3030 60.08      
3 A 3295 2970 46.86      
4 A 3294 2969 123.65      
5 A 3211 2894 82.31      
6 A 1639 1477 11.14      
7 A 1633 1472 8.34      
8 A 1615 1456 1.06      
9 A 1566 1412 12.58      
10 A 1346 1213 99.53      
11 A 1326 1195 136.08      
12 A 1263 1138 4.34      
13 A 1193 1075 22.45      
14 A 991 893 34.05      
15 A 748 674 44.76      
16 A 418 377 6.68      
17 A 267 241 18.33      
18 A 175 157 3.65      

Unscaled Zero Point Vibrational Energy (zpe) 15398.8 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 13880.5 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 HF/CEP-31G
ABC
1.61325 0.33646 0.29627

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.084 -0.527 -0.064
C2 -1.172 0.169 0.026
C3 1.242 0.224 0.080
H4 -1.945 -0.563 -0.167
H5 -1.303 0.594 1.020
H6 -1.224 0.963 -0.721
H7 2.140 -0.371 0.063
H8 1.237 1.235 -0.313

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43851.38812.03172.08642.08902.06632.1209
C21.43852.41521.08261.08891.09103.35602.6559
C31.38812.41523.29242.73802.69701.07741.0850
H42.03171.08263.29241.77741.77664.09623.6584
H52.08641.08892.73801.77741.78143.70152.9392
H62.08901.09102.69701.77661.78143.70362.5103
H72.06633.35601.07744.09623.70153.70361.8808
H82.12092.65591.08503.65842.93922.51031.8808

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 106.543 O1 C2 H5 110.524
O1 C2 H6 110.598 O1 C3 H7 113.270
O1 C3 H8 117.571 C2 O1 C3 117.390
H4 C2 H5 109.877 H4 C2 H6 109.642
H5 C2 H6 109.611 H7 C3 H8 120.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.360      
2 C -0.214      
3 C -0.169      
4 H 0.181      
5 H 0.139      
6 H 0.126      
7 H 0.179      
8 H 0.119      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.657 1.840 -0.245 1.969
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.571 -0.099 -0.571
y -0.099 -20.299 -0.666
z -0.571 -0.666 -20.355
Traceless
 xyz
x 4.756 -0.099 -0.571
y -0.099 -2.337 -0.666
z -0.571 -0.666 -2.419
Polar
3z2-r2-4.839
x2-y24.728
xy-0.099
xz-0.571
yz-0.666


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.997 0.105 0.048
y 0.105 2.959 -0.079
z 0.048 -0.079 2.562


<r2> (average value of r2) Å2
<r2> 43.489
(<r2>)1/2 6.595