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

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-154.098811
Energy at 298.15K-154.103771
HF Energy-153.501864
Nuclear repulsion energy77.634695
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 CCD/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3303 3161 8.20      
2 A 3172 3036 17.10      
3 A 3154 3019 20.26      
4 A 3112 2978 35.37      
5 A 3044 2913 44.41      
6 A 1533 1467 18.46      
7 A 1525 1460 5.07      
8 A 1520 1455 4.68      
9 A 1484 1420 4.14      
10 A 1317 1260 185.59      
11 A 1280 1225 27.51      
12 A 1195 1144 2.62      
13 A 1154 1105 7.23      
14 A 1000 957 30.42      
15 A 600 574 43.86      
16 A 441 422 3.72      
17 A 295 282 5.83      
18 A 166 159 1.96      

Unscaled Zero Point Vibrational Energy (zpe) 14646.8 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 14017.0 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 CCD/aug-cc-pVTZ
ABC
1.56773 0.36180 0.31273

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.091 -0.549 -0.040
C2 -1.128 0.171 0.014
C3 1.191 0.229 0.067
H4 -1.929 -0.548 -0.135
H5 -1.246 0.655 0.985
H6 -1.164 0.926 -0.775
H7 2.120 -0.311 -0.015
H8 1.115 1.268 -0.227

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41631.35152.02242.07032.07112.04332.0940
C21.41632.32071.08641.09171.09293.28392.5090
C31.35152.32073.22202.63902.59651.07741.0828
H42.02241.08643.22201.78041.77954.05813.5461
H52.07031.09172.63901.78041.78293.64182.7236
H62.07111.09292.59651.77951.78293.59072.3691
H72.04333.28391.07744.05813.64183.59071.8838
H82.09402.50901.08283.54612.72362.36911.8838

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 107.080 O1 C2 H5 110.605
O1 C2 H6 110.591 O1 C3 H7 114.074
O1 C3 H8 118.269 C2 O1 C3 113.935
H4 C2 H5 109.655 H4 C2 H6 109.480
H5 C2 H6 109.394 H7 C3 H8 121.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability