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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-153.905401
Energy at 298.15K-153.910479
HF Energy-153.444702
Nuclear repulsion energy77.386067
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=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3368 3148 20.93      
2 A 3262 3048 20.08      
3 A 3204 2994 25.06      
4 A 3197 2987 47.71      
5 A 3109 2905 45.64      
6 A 1569 1466 9.45      
7 A 1558 1456 6.78      
8 A 1554 1452 2.50      
9 A 1512 1413 8.77      
10 A 1318 1231 160.23      
11 A 1289 1204 26.95      
12 A 1206 1127 2.12      
13 A 1171 1094 5.99      
14 A 998 932 28.09      
15 A 787 736 26.89      
16 A 440 411 3.69      
17 A 313 293 10.84      
18 A 180 168 1.68      

Unscaled Zero Point Vibrational Energy (zpe) 15016.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 14031.8 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=FULL/6-31G**
ABC
1.54715 0.35980 0.31110

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.091 -0.552 -0.048
C2 -1.131 0.173 0.017
C3 1.195 0.235 0.085
H4 -1.927 -0.544 -0.150
H5 -1.256 0.639 0.994
H6 -1.166 0.943 -0.755
H7 2.112 -0.318 -0.025
H8 1.132 1.249 -0.290

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42201.36252.02032.07792.07772.03502.0950
C21.42202.32741.08431.08951.09153.28012.5246
C31.36252.32743.22602.64452.60401.07681.0832
H42.02031.08433.22601.77761.77684.04733.5487
H52.07791.08952.64451.77761.77723.64642.7785
H62.07771.09152.60401.77681.77723.58762.3646
H72.03503.28011.07684.04733.64643.58761.8675
H82.09502.52461.08323.54872.77852.36461.8675

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 106.655 O1 C2 H5 110.965
O1 C2 H6 110.820 O1 C3 H7 112.550
O1 C3 H8 117.422 C2 O1 C3 113.387
H4 C2 H5 109.721 H4 C2 H6 109.499
H5 C2 H6 109.145 H7 C3 H8 119.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability