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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-151.629893
Energy at 298.15K-151.634917
HF Energy-151.496800
Nuclear repulsion energy75.476890
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/STO-3G
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 3580 3122 5.77      
2 A 3526 3075 1.63      
3 A 3485 3038 8.79      
4 A 3395 2960 6.03      
5 A 3324 2898 9.54      
6 A 1716 1496 3.67      
7 A 1700 1482 1.90      
8 A 1670 1456 8.84      
9 A 1624 1416 31.01      
10 A 1355 1182 64.15      
11 A 1346 1174 4.31      
12 A 1225 1068 3.34      
13 A 1202 1048 2.59      
14 A 1062 926 1.94      
15 A 907 791 8.08      
16 A 488 426 1.53      
17 A 328 286 5.74      
18 A 197 172 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 16064.2 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 14006.4 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/STO-3G
ABC
1.38448 0.35173 0.29945

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.095 -0.599 -0.053
C2 -1.140 0.187 0.018
C3 1.202 0.259 0.101
H4 -1.978 -0.510 -0.182
H5 -1.289 0.644 1.021
H6 -1.160 1.000 -0.741
H7 2.154 -0.281 -0.028
H8 1.144 1.264 -0.356

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.46521.40972.07862.14752.14582.08392.1603
C21.46522.34451.10831.11211.11233.32712.5533
C31.40972.34453.28422.68292.61461.10211.1054
H42.07861.10833.28421.80391.80604.14123.5958
H52.14751.11212.68291.80391.80193.71562.8637
H62.14581.11232.61461.80601.80193.62382.3514
H72.08393.32711.10214.14123.71563.62381.8750
H82.16032.55331.10543.59582.86372.35141.8750

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 106.926 O1 C2 H5 112.142
O1 C2 H6 111.985 O1 C3 H7 111.536
O1 C3 H8 117.890 C2 O1 C3 109.261
H4 C2 H5 108.661 H4 C2 H6 108.836
H5 C2 H6 108.199 H7 C3 H8 116.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability