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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-154.106193
Energy at 298.15K-154.111168
HF Energy-153.499235
Nuclear repulsion energy77.888307
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/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 3338 3169 8.20      
2 A 3204 3042 17.01      
3 A 3196 3035 18.11      
4 A 3142 2983 35.02      
5 A 3075 2919 45.46      
6 A 1540 1462 17.15      
7 A 1531 1454 3.08      
8 A 1523 1446 7.45      
9 A 1486 1411 1.25      
10 A 1318 1251 170.73      
11 A 1277 1212 19.38      
12 A 1195 1134 2.21      
13 A 1160 1102 5.03      
14 A 998 948 30.83      
15 A 600 570 45.53      
16 A 439 417 3.43      
17 A 306 290 5.71      
18 A 168 160 1.87      

Unscaled Zero Point Vibrational Energy (zpe) 14748.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 14002.2 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 MP2=FULL/cc-pVTZ
ABC
1.56373 0.36560 0.31509

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.092 -0.552 -0.036
C2 -1.122 0.171 0.013
C3 1.185 0.231 0.066
H4 -1.924 -0.544 -0.105
H5 -1.228 0.684 0.965
H6 -1.167 0.900 -0.794
H7 2.111 -0.299 -0.029
H8 1.098 1.267 -0.216

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41401.34912.01712.06662.06602.03542.0864
C21.41402.30901.08121.08671.08813.26782.4861
C31.34912.30903.20932.61482.59251.07121.0769
H42.01711.08123.20931.77131.77054.04363.5248
H52.06661.08672.61481.77131.77363.61992.6729
H62.06601.08812.59251.77051.77363.57382.3660
H72.03543.26781.07124.04363.61993.57381.8747
H82.08642.48611.07693.52482.67292.36601.8747

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 107.119 O1 C2 H5 110.785
O1 C2 H6 110.648 O1 C3 H7 113.994
O1 C3 H8 118.207 C2 O1 C3 113.346
H4 C2 H5 109.580 H4 C2 H6 109.398
H5 C2 H6 109.275 H7 C3 H8 121.550
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability