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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-153.974177
Energy at 298.15K-153.979254
HF Energy-153.471568
Nuclear repulsion energy77.532850
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=FULL/6-311G*
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 3315 3140 17.73      
2 A 3214 3044 19.29      
3 A 3153 2986 24.94      
4 A 3146 2979 50.30      
5 A 3064 2902 48.30      
6 A 1549 1467 15.09      
7 A 1540 1458 6.30      
8 A 1533 1452 7.19      
9 A 1499 1420 2.64      
10 A 1316 1247 160.73      
11 A 1286 1218 26.56      
12 A 1204 1140 1.75      
13 A 1170 1108 7.93      
14 A 1000 947 31.84      
15 A 747 708 38.00      
16 A 446 423 3.70      
17 A 315 298 11.51      
18 A 183 174 1.90      

Unscaled Zero Point Vibrational Energy (zpe) 14838.9 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 14054.0 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=FULL/6-311G*
ABC
1.54937 0.36209 0.31298

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.091 -0.551 -0.048
C2 -1.127 0.172 0.017
C3 1.189 0.234 0.082
H4 -1.927 -0.551 -0.128
H5 -1.239 0.656 0.991
H6 -1.172 0.929 -0.773
H7 2.112 -0.319 -0.020
H8 1.124 1.256 -0.282

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41821.35532.02002.07532.07622.03392.0940
C21.41822.31801.08771.09331.09523.27642.5166
C31.35532.31803.22022.62712.60541.08081.0872
H42.02001.08773.22021.78361.78244.04703.5494
H52.07531.09332.62711.78361.78583.63392.7507
H62.07621.09522.60541.78241.78583.59282.3704
H72.03393.27641.08084.04703.63393.59281.8779
H82.09402.51661.08723.54942.75072.37041.8779

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 106.693 O1 C2 H5 110.788
O1 C2 H6 110.735 O1 C3 H7 112.722
O1 C3 H8 117.612 C2 O1 C3 113.375
H4 C2 H5 109.736 H4 C2 H6 109.476
H5 C2 H6 109.372 H7 C3 H8 120.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability