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

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-153.979419
Energy at 298.15K-153.984489
HF Energy-153.455842
Nuclear repulsion energy77.609978
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(2df,p)
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 3153 11.64      
2 A 3224 3045 13.21      
3 A 3179 3002 19.25      
4 A 3165 2989 32.45      
5 A 3082 2911 38.03      
6 A 1537 1452 12.63      
7 A 1529 1444 4.41      
8 A 1522 1438 4.81      
9 A 1486 1403 3.49      
10 A 1314 1241 152.67      
11 A 1281 1210 24.32      
12 A 1198 1131 1.32      
13 A 1163 1098 5.62      
14 A 999 943 27.03      
15 A 738 697 31.63      
16 A 443 418 3.58      
17 A 314 297 8.96      
18 A 184 173 1.52      

Unscaled Zero Point Vibrational Energy (zpe) 14846.9 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 14022.9 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 MP2/6-31G(2df,p)
ABC
1.54634 0.36361 0.31378

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.092 -0.553 -0.046
C2 -1.124 0.171 0.016
C3 1.187 0.234 0.081
H4 -1.928 -0.545 -0.137
H5 -1.244 0.654 0.989
H6 -1.163 0.934 -0.768
H7 2.111 -0.312 -0.028
H8 1.115 1.257 -0.274

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41651.35472.02222.07622.07582.03432.0920
C21.41652.31251.08791.09281.09463.27172.5052
C31.35472.31253.21862.62852.59501.07941.0852
H42.02221.08793.21861.78151.78084.04823.5396
H52.07621.09282.62851.78151.78123.63662.7429
H62.07581.09462.59501.78081.78123.58122.3536
H72.03433.27171.07944.04823.63663.58121.8749
H82.09202.50521.08523.53962.74292.35361.8749

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 106.965 O1 C2 H5 111.012
O1 C2 H6 110.870 O1 C3 H7 112.908
O1 C3 H8 117.638 C2 O1 C3 113.112
H4 C2 H5 109.557 H4 C2 H6 109.368
H5 C2 H6 109.034 H7 C3 H8 120.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability