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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-154.013304
Energy at 298.15K-154.018379
HF Energy-153.480056
Nuclear repulsion energy77.561481
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=FULL/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 3318 3147 16.32      
2 A 3209 3044 19.51      
3 A 3157 2995 25.98      
4 A 3141 2980 47.15      
5 A 3062 2905 48.52      
6 A 1531 1452 11.20      
7 A 1530 1451 7.22      
8 A 1510 1433 7.42      
9 A 1488 1411 3.70      
10 A 1314 1247 167.31      
11 A 1279 1214 24.30      
12 A 1198 1137 2.56      
13 A 1163 1103 5.94      
14 A 1002 950 29.88      
15 A 732 695 33.38      
16 A 443 420 3.26      
17 A 316 300 9.74      
18 A 183 173 1.60      

Unscaled Zero Point Vibrational Energy (zpe) 14787.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 14027.5 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=FULL/6-311G**
ABC
1.54318 0.36335 0.31356

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.092 -0.553 -0.046
C2 -1.125 0.172 0.016
C3 1.187 0.234 0.081
H4 -1.929 -0.548 -0.128
H5 -1.239 0.661 0.989
H6 -1.167 0.928 -0.776
H7 2.113 -0.312 -0.027
H8 1.113 1.260 -0.272

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41731.35502.02192.07702.07672.03612.0933
C21.41732.31341.08881.09451.09643.27432.5046
C31.35502.31343.21922.62542.59951.08091.0874
H42.02191.08883.21921.78421.78344.05013.5411
H52.07701.09452.62541.78421.78653.63562.7348
H62.07671.09642.59951.78341.78653.58612.3581
H72.03613.27431.08094.05013.63563.58611.8799
H82.09332.50461.08743.54112.73482.35811.8799

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 106.838 O1 C2 H5 110.913
O1 C2 H6 110.769 O1 C3 H7 112.931
O1 C3 H8 117.559 C2 O1 C3 113.107
H4 C2 H5 109.615 H4 C2 H6 109.403
H5 C2 H6 109.263 H7 C3 H8 120.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability