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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-153.852139
Energy at 298.15K-153.857207
HF Energy-153.435891
Nuclear repulsion energy77.170633
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 MP2/6-31G*
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 3338 3148 20.38      
2 A 3235 3051 18.51      
3 A 3177 2996 23.54      
4 A 3171 2990 46.12      
5 A 3088 2912 42.10      
6 A 1568 1478 10.02      
7 A 1555 1466 7.60      
8 A 1551 1462 1.78      
9 A 1509 1423 6.52      
10 A 1313 1238 155.53      
11 A 1287 1213 29.13      
12 A 1204 1136 1.58      
13 A 1170 1103 7.27      
14 A 993 936 29.26      
15 A 791 746 30.09      
16 A 441 416 4.13      
17 A 311 293 12.10      
18 A 181 171 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 14940.9 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 14089.3 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 MP2/6-31G*
ABC
1.53851 0.35787 0.30966

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.089 -0.545 -0.055
C2 -1.133 0.170 0.020
C3 1.197 0.232 0.085
H4 -1.930 -0.552 -0.153
H5 -1.264 0.629 1.007
H6 -1.182 0.955 -0.747
H7 2.116 -0.334 0.007
H8 1.158 1.248 -0.308

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41801.36062.02182.08292.08422.03862.1025
C21.41802.33141.09031.09601.09843.28762.5522
C31.36062.33143.23302.65762.62181.08241.0899
H42.02181.09033.23301.78521.78454.05523.5777
H52.08291.09602.65761.78521.78583.65402.8241
H62.08421.09842.62181.78451.78583.62022.3982
H72.03863.28761.08244.05523.65403.62021.8765
H82.10252.55221.08993.57772.82412.39821.8765

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 106.693 O1 C2 H5 111.249
O1 C2 H6 111.210 O1 C3 H7 112.624
O1 C3 H8 117.756 C2 O1 C3 114.061
H4 C2 H5 109.474 H4 C2 H6 109.233
H5 C2 H6 108.936 H7 C3 H8 119.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability