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

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-153.881187
Energy at 298.15K-153.886224
HF Energy-153.435837
Nuclear repulsion energy77.150633
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 CCD/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 3300 3123 21.74      
2 A 3193 3022 22.31      
3 A 3151 2982 24.61      
4 A 3132 2964 46.46      
5 A 3059 2896 40.93      
6 A 1556 1473 10.05      
7 A 1545 1463 7.10      
8 A 1542 1459 2.67      
9 A 1502 1422 8.33      
10 A 1320 1250 164.53      
11 A 1288 1219 22.99      
12 A 1203 1138 1.88      
13 A 1164 1102 6.78      
14 A 1004 951 27.54      
15 A 753 713 30.00      
16 A 444 420 4.26      
17 A 297 281 11.75      
18 A 179 169 1.82      

Unscaled Zero Point Vibrational Energy (zpe) 14815.6 cm-1
Scaled (by 0.9465) 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 CCD/6-31G*
ABC
1.54616 0.35703 0.30936

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.089 -0.549 -0.052
C2 -1.134 0.172 0.019
C3 1.198 0.233 0.084
H4 -1.935 -0.551 -0.150
H5 -1.258 0.637 1.006
H6 -1.175 0.951 -0.756
H7 2.122 -0.329 -0.003
H8 1.147 1.254 -0.296

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42241.36402.02632.08362.08422.04492.1050
C21.42242.33441.09221.09721.09913.29462.5445
C31.36402.33443.23812.65482.61791.08461.0906
H42.02631.09223.23811.79001.78884.06513.5747
H52.08361.09722.65481.79001.79133.65702.8038
H62.08421.09912.61791.78881.79133.61592.3868
H72.04493.29461.08464.06513.65703.61591.8823
H82.10502.54451.09063.57472.80382.38681.8823

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 106.639 O1 C2 H5 110.911
O1 C2 H6 110.841 O1 C3 H7 112.765
O1 C3 H8 117.660 C2 O1 C3 113.793
H4 C2 H5 109.687 H4 C2 H6 109.432
H5 C2 H6 109.288 H7 C3 H8 119.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability