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

using model chemistry: ROMP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at ROMP2/6-311G**
 hartrees
Energy at 0K-153.957402
Energy at 298.15K-153.962443
HF Energy-153.475944
Nuclear repulsion energy77.520356
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 ROMP2/6-311G**
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 3314 3314        
2 A 3204 3204        
3 A 3152 3152        
4 A 3135 3135        
5 A 3056 3056        
6 A 1531 1531        
7 A 1529 1529        
8 A 1510 1510        
9 A 1487 1487        
10 A 1311 1311        
11 A 1277 1277        
12 A 1197 1197        
13 A 1160 1160        
14 A 999 999        
15 A 686 686        
16 A 442 442        
17 A 311 311        
18 A 179 179        

Unscaled Zero Point Vibrational Energy (zpe) 14739.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14739.1 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 ROMP2/6-311G**
ABC
1.54017 0.36315 0.31318

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.092 -0.554 -0.045
C2 -1.125 0.172 0.016
C3 1.187 0.234 0.077
H4 -1.929 -0.549 -0.123
H5 -1.237 0.666 0.987
H6 -1.168 0.925 -0.781
H7 2.116 -0.311 -0.022
H8 1.111 1.264 -0.264

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41881.35532.02292.07822.07792.03852.0959
C21.41882.31431.08911.09491.09683.27702.5044
C31.35532.31433.22002.62492.60061.08111.0875
H42.02291.08913.22001.78541.78444.05343.5429
H52.07821.09492.62491.78541.78773.63482.7267
H62.07791.09682.60061.78441.78773.58992.3619
H72.03853.27701.08114.05343.63483.58991.8835
H82.09592.50441.08753.54292.72672.36191.8835

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 106.790 O1 C2 H5 110.872
O1 C2 H6 110.732 O1 C3 H7 113.102
O1 C3 H8 117.771 C2 O1 C3 113.058
H4 C2 H5 109.663 H4 C2 H6 109.440
H5 C2 H6 109.304 H7 C3 H8 120.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability