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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-153.875429
Energy at 298.15K-153.880478
HF Energy-153.436054
Nuclear repulsion energy77.250305
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 MP3/6-31G*
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 3323 3119 20.98      
2 A 3218 3021 21.27      
3 A 3172 2977 23.89      
4 A 3156 2962 46.06      
5 A 3083 2894 39.95      
6 A 1564 1468 10.42      
7 A 1554 1458 7.38      
8 A 1550 1455 3.00      
9 A 1510 1417 7.45      
10 A 1326 1245 164.78      
11 A 1296 1216 24.31      
12 A 1208 1134 1.89      
13 A 1170 1098 6.94      
14 A 1010 948 27.70      
15 A 765 718 30.08      
16 A 446 418 4.27      
17 A 300 281 11.90      
18 A 178 167 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 14913.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 13998.2 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 MP3/6-31G*
ABC
1.54983 0.35795 0.31014

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.090 -0.549 -0.052
C2 -1.133 0.172 0.019
C3 1.197 0.233 0.084
H4 -1.932 -0.550 -0.152
H5 -1.257 0.634 1.004
H6 -1.172 0.950 -0.754
H7 2.119 -0.327 -0.005
H8 1.144 1.252 -0.296

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42131.36212.02402.08082.08142.04202.1014
C21.42132.33161.09031.09521.09733.29042.5401
C31.36212.33163.23372.65152.61321.08281.0889
H42.02401.09033.23371.78711.78604.05973.5681
H52.08081.09522.65151.78711.78823.65292.7999
H62.08141.09732.61321.78601.78823.60912.3808
H72.04203.29041.08284.05973.65293.60911.8787
H82.10142.54011.08893.56812.79992.38081.8787

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 106.643 O1 C2 H5 110.887
O1 C2 H6 110.811 O1 C3 H7 112.774
O1 C3 H8 117.603 C2 O1 C3 113.769
H4 C2 H5 109.708 H4 C2 H6 109.454
H5 C2 H6 109.295 H7 C3 H8 119.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability