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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-29.695551
Energy at 298.15K-29.700469
HF Energy-29.442060
Nuclear repulsion energy43.644318
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/CEP-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 3301 3190 43.31      
2 A 3201 3093 39.25      
3 A 3138 3032 75.10      
4 A 3119 3014 60.85      
5 A 3031 2929 69.72      
6 A 1524 1473 9.42      
7 A 1512 1461 6.97      
8 A 1494 1444 1.90      
9 A 1463 1414 7.07      
10 A 1230 1189 15.97      
11 A 1198 1157 145.62      
12 A 1148 1109 1.91      
13 A 1102 1065 24.69      
14 A 878 848 22.70      
15 A 764 738 45.51      
16 A 400 387 5.74      
17 A 296 286 18.73      
18 A 161 156 3.27      

Unscaled Zero Point Vibrational Energy (zpe) 14479.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13991.9 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 MP2/CEP-31G
ABC
1.47356 0.32697 0.28471

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.093 -0.563 -0.057
C2 -1.194 0.182 0.022
C3 1.258 0.243 0.087
H4 -1.976 -0.570 -0.179
H5 -1.320 0.618 1.034
H6 -1.220 0.984 -0.747
H7 2.175 -0.353 0.014
H8 1.214 1.270 -0.319

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.48881.42392.07252.13942.14302.09422.1644
C21.48882.45381.10281.10891.11153.41172.6647
C31.42392.45383.34522.77152.71731.09641.1051
H42.07251.10283.34521.81941.81924.16153.6853
H52.13941.10892.77151.81941.82043.76792.9456
H62.14301.11152.71731.81921.82043.72742.4876
H72.09423.41171.09644.16153.76793.72741.9153
H82.16442.66471.10513.68532.94562.48761.9153

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 105.231 O1 C2 H5 110.029
O1 C2 H6 110.155 O1 C3 H7 111.736
O1 C3 H8 117.151 C2 O1 C3 114.781
H4 C2 H5 110.703 H4 C2 H6 110.489
H5 C2 H6 110.136 H7 C3 H8 120.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability