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

using model chemistry: ROMP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at ROMP2/3-21G
 hartrees
Energy at 0K-152.870238
Energy at 298.15K-152.875239
HF Energy-152.582964
Nuclear repulsion energy75.392095
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 ROMP2/3-21G
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 3299 3299        
2 A 3197 3197        
3 A 3138 3138        
4 A 3131 3131        
5 A 3065 3065        
6 A 1609 1609        
7 A 1591 1591        
8 A 1561 1561        
9 A 1518 1518        
10 A 1258 1258        
11 A 1221 1221        
12 A 1184 1184        
13 A 1134 1134        
14 A 906 906        
15 A 760 760        
16 A 418 418        
17 A 300 300        
18 A 177 177        

Unscaled Zero Point Vibrational Energy (zpe) 14733.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14733.4 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 ROMP2/3-21G
ABC
1.48559 0.33739 0.29219

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.095 -0.567 -0.052
C2 -1.174 0.181 0.020
C3 1.235 0.244 0.083
H4 -1.955 -0.544 -0.209
H5 -1.330 0.598 1.020
H6 -1.193 0.994 -0.717
H7 2.153 -0.323 0.012
H8 1.198 1.260 -0.305

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.47471.40532.05642.12972.13022.07332.1490
C21.47472.41081.09001.09471.09743.36522.6262
C31.40532.41083.29912.75342.66411.08161.0885
H42.05641.09003.29911.79051.79044.12023.6342
H52.12971.09472.75341.79051.78593.74102.9293
H62.13021.09742.66411.79041.78593.66932.4406
H72.07333.36521.08164.12023.74103.66931.8767
H82.14902.62621.08853.63422.92932.44061.8767

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 105.629 O1 C2 H5 111.105
O1 C2 H6 110.980 O1 C3 H7 112.308
O1 C3 H8 118.476 C2 O1 C3 113.646
H4 C2 H5 110.090 H4 C2 H6 109.876
H5 C2 H6 109.120 H7 C3 H8 119.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability