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All results from a given calculation for CH3OCH3 (Dimethyl ether)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-154.483640
Energy at 298.15K-154.490392
HF Energy-154.064199
Nuclear repulsion energy84.215199
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 CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3246 2998 30.21      
2 A1 3105 2868 48.91      
3 A1 1605 1482 0.43      
4 A1 1577 1456 0.07      
5 A1 1335 1233 6.64      
6 A1 1010 933 36.14      
7 A1 435 402 3.15      
8 A2 3156 2915 0.00      
9 A2 1571 1451 0.00      
10 A2 1220 1127 0.00      
11 A2 215 199 0.00      
12 B1 3154 2913 135.28      
13 B1 1582 1461 9.94      
14 B1 1257 1161 8.23      
15 B1 266 245 7.87      
16 B2 3244 2996 32.91      
17 B2 3093 2857 45.56      
18 B2 1587 1466 11.86      
19 B2 1541 1423 9.49      
20 B2 1288 1189 127.40      
21 B2 1183 1093 19.40      

Unscaled Zero Point Vibrational Energy (zpe) 18334.4 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 16935.5 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 CID/6-31G*
ABC
1.31623 0.33751 0.29900

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.589
C2 0.000 1.165 -0.196
C3 0.000 -1.165 -0.196
H4 0.000 2.012 0.487
H5 0.000 -2.012 0.487
H6 0.889 1.220 -0.834
H7 -0.889 1.220 -0.834
H8 -0.889 -1.220 -0.834
H9 0.889 -1.220 -0.834

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.40481.40482.01492.01492.07382.07382.07382.0738
C21.40482.33101.08763.25031.09571.09572.62422.6242
C31.40482.33103.25031.08762.62422.62421.09571.0957
H42.01491.08763.25034.02471.77831.77833.60273.6027
H52.01493.25031.08764.02473.60273.60271.77831.7783
H62.07381.09572.62421.77833.60271.77843.01872.4392
H72.07381.09572.62421.77833.60271.77842.43923.0187
H82.07382.62421.09573.60271.77833.01872.43921.7784
H92.07382.62421.09573.60271.77832.43923.01871.7784

picture of Dimethyl ether state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H4 107.202 O1 C2 H6 111.468
O1 C2 H7 111.468 O1 C3 H5 107.202
O1 C3 H8 111.468 O1 C3 H9 111.468
C2 O1 C3 112.127 H4 C2 H6 109.077
H4 C2 H7 109.077 H5 C3 H8 109.077
H5 C3 H9 109.077 H6 C2 H7 108.496
H8 C3 H9 108.496
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability