return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-154.602360
Energy at 298.15K-154.609056
HF Energy-154.077834
Nuclear repulsion energy84.010642
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 MP3=FULL/6-31+G**
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 3242 3020 24.36      
2 A1 3090 2878 61.58      
3 A1 1574 1466 1.13      
4 A1 1545 1440 0.39      
5 A1 1309 1220 7.75      
6 A1 981 914 36.99      
7 A1 425 396 2.49      
8 A2 3151 2936 0.00      
9 A2 1541 1436 0.00      
10 A2 1195 1113 0.00      
11 A2 199 185 0.00      
12 B1 3146 2931 123.99      
13 B1 1552 1446 11.14      
14 B1 1229 1145 11.21      
15 B1 255 237 7.39      
16 B2 3240 3019 30.22      
17 B2 3081 2871 53.40      
18 B2 1560 1453 11.17      
19 B2 1514 1410 6.69      
20 B2 1252 1166 116.31      
21 B2 1156 1077 20.66      

Unscaled Zero Point Vibrational Energy (zpe) 18118.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 16879.1 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 MP3=FULL/6-31+G**
ABC
1.30575 0.33595 0.29720

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.587
C2 0.000 1.169 -0.195
C3 0.000 -1.169 -0.195
H4 0.000 2.015 0.486
H5 0.000 -2.015 0.486
H6 0.888 1.224 -0.833
H7 -0.888 1.224 -0.833
H8 -0.888 -1.224 -0.833
H9 0.888 -1.224 -0.833

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.40661.40662.01712.01712.07432.07432.07432.0743
C21.40662.33801.08553.25551.09461.09462.63072.6307
C31.40662.33803.25551.08552.63072.63071.09461.0946
H42.01711.08553.25554.02921.77531.77533.60743.6074
H52.01713.25551.08554.02923.60743.60741.77531.7753
H62.07431.09462.63071.77533.60741.77603.02412.4476
H72.07431.09462.63071.77533.60741.77602.44763.0241
H82.07432.63071.09463.60741.77533.02412.44761.7760
H92.07432.63071.09463.60741.77532.44763.02411.7760

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 107.381 O1 C2 H6 111.446
O1 C2 H7 111.446 O1 C3 H5 107.381
O1 C3 H8 111.446 O1 C3 H9 111.446
C2 O1 C3 112.420 H4 C2 H6 109.040
H4 C2 H7 109.040 H5 C3 H8 109.040
H5 C3 H9 109.040 H6 C2 H7 108.437
H8 C3 H9 108.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability