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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-152.902764
Energy at 298.15K-152.907708
HF Energy-152.585230
Nuclear repulsion energy75.179875
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 QCISD/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 3229 3104 24.92      
2 A 3125 3004 21.14      
3 A 3081 2961 18.66      
4 A 3062 2943 47.45      
5 A 3006 2889 31.74      
6 A 1583 1522 7.63      
7 A 1565 1504 5.21      
8 A 1529 1470 2.00      
9 A 1491 1433 12.15      
10 A 1243 1195 6.86      
11 A 1201 1154 99.96      
12 A 1167 1122 1.06      
13 A 1113 1070 13.75      
14 A 894 859 14.43      
15 A 709 681 33.55      
16 A 417 401 5.03      
17 A 287 276 12.89      
18 A 177 170 2.23      

Unscaled Zero Point Vibrational Energy (zpe) 14439.9 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 13878.2 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 QCISD/3-21G*
ABC
1.47383 0.33605 0.29085

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.092 -0.569 -0.053
C2 -1.175 0.182 0.020
C3 1.239 0.244 0.081
H4 -1.964 -0.546 -0.193
H5 -1.319 0.614 1.021
H6 -1.198 0.989 -0.729
H7 2.161 -0.327 0.020
H8 1.200 1.266 -0.304

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.47511.41212.06142.13182.13332.08432.1585
C21.47512.41531.09461.09921.10173.37472.6310
C31.41212.41533.31032.75032.67351.08631.0925
H42.06141.09463.31031.79831.79774.13673.6482
H52.13181.09922.75031.79831.79383.74162.9203
H62.13331.10172.67351.79771.79383.68422.4511
H72.08433.37471.08634.13673.74163.68421.8878
H82.15852.63101.09253.64822.92032.45111.8878

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 105.730 O1 C2 H5 110.973
O1 C2 H6 110.933 O1 C3 H7 112.431
O1 C3 H8 118.490 C2 O1 C3 113.546
H4 C2 H5 110.110 H4 C2 H6 109.873
H5 C2 H6 109.180 H7 C3 H8 120.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability