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

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-153.987027
Energy at 298.15K-153.992084
HF Energy-153.480027
Nuclear repulsion energy77.505971
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 CCD/6-311G**
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 3286 3138 18.35      
2 A 3177 3034 24.04      
3 A 3136 2995 25.62      
4 A 3112 2972 50.23      
5 A 3044 2907 46.35      
6 A 1537 1468 1.01      
7 A 1534 1465 16.62      
8 A 1515 1447 6.19      
9 A 1493 1426 7.40      
10 A 1322 1263 170.49      
11 A 1288 1231 27.14      
12 A 1204 1150 3.28      
13 A 1163 1111 6.54      
14 A 1013 967 27.75      
15 A 720 687 31.29      
16 A 446 426 3.27      
17 A 303 289 9.51      
18 A 181 172 1.64      

Unscaled Zero Point Vibrational Energy (zpe) 14735.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 14073.9 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 CCD/6-311G**
ABC
1.54935 0.36205 0.31291

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.090 -0.551 -0.047
C2 -1.126 0.171 0.017
C3 1.190 0.232 0.080
H4 -1.931 -0.550 -0.126
H5 -1.240 0.661 0.991
H6 -1.172 0.929 -0.777
H7 2.118 -0.318 -0.020
H8 1.122 1.261 -0.272

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41531.35562.02302.07732.07752.04112.0968
C21.41532.31691.09111.09671.09843.28022.5144
C31.35562.31693.22422.63042.60731.08331.0893
H42.02301.09113.22421.78691.78604.05713.5531
H52.07731.09672.63041.78691.78983.64082.7452
H62.07751.09842.60731.78601.78983.59872.3722
H72.04113.28021.08334.05713.64083.59871.8833
H82.09682.51441.08933.55312.74522.37221.8833

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 106.921 O1 C2 H5 110.942
O1 C2 H6 110.844 O1 C3 H7 113.155
O1 C3 H8 117.686 C2 O1 C3 113.454
H4 C2 H5 109.527 H4 C2 H6 109.319
H5 C2 H6 109.245 H7 C3 H8 120.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability