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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-152.870476
Energy at 298.15K-152.875466
HF Energy-152.585838
Nuclear repulsion energy75.374929
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 MP2/3-21G*
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 3300 3140 25.03      
2 A 3196 3040 19.40      
3 A 3141 2988 20.81      
4 A 3131 2979 48.23      
5 A 3065 2916 32.26      
6 A 1610 1531 7.92      
7 A 1592 1514 5.22      
8 A 1561 1485 3.27      
9 A 1518 1444 11.67      
10 A 1259 1197 8.36      
11 A 1221 1161 126.85      
12 A 1184 1126 2.19      
13 A 1134 1079 22.29      
14 A 905 861 15.57      
15 A 756 719 32.33      
16 A 419 398 5.34      
17 A 297 283 13.91      
18 A 177 168 2.41      

Unscaled Zero Point Vibrational Energy (zpe) 14732.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 14014.6 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 MP2/3-21G*
ABC
1.48439 0.33728 0.29205

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.095 -0.567 -0.052
C2 -1.174 0.181 0.020
C3 1.236 0.244 0.082
H4 -1.956 -0.544 -0.208
H5 -1.329 0.599 1.020
H6 -1.193 0.994 -0.717
H7 2.154 -0.323 0.014
H8 1.198 1.261 -0.305

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.47471.40632.05642.12982.13052.07442.1500
C21.47472.41131.09001.09471.09743.36582.6265
C31.40632.41133.29982.75382.66471.08161.0884
H42.05641.09003.29981.79041.79034.12123.6348
H52.12981.09472.75381.79041.78603.74092.9292
H62.13051.09742.66471.79031.78603.67052.4413
H72.07443.36581.08164.12123.74093.67051.8772
H82.15002.62651.08843.63482.92922.44131.8772

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 105.628 O1 C2 H5 111.115
O1 C2 H6 110.999 O1 C3 H7 112.328
O1 C3 H8 118.494 C2 O1 C3 113.620
H4 C2 H5 110.075 H4 C2 H6 109.859
H5 C2 H6 109.123 H7 C3 H8 119.788
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability