WebMO Job Summary

96900: 2. Diethyl Ether (C4H10O), Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry C4H10O
Symmetry C2V
Basis CC-pVTZ
RM062X Energy -233.633835375 Hartree
ZPE 0.138032 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -233.489155 Hartree
Enthalpy -233.488211 Hartree
Free Energy -233.524888 Hartree
Cv 22.493 cal/mol-K
Entropy 77.194 cal/mol-K
Dipole Moment 1.1054 Debye
Server batch (98409)
CPU time 2557.9 sec

Geometry Sequence Energies

Step Energy  
0 -233.633835375  
1 -233.633835375  
2 -233.633835375  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 18.20312 0.60719072526
b 2.26020 0.07539215680
c 2.11664 0.07060351065

Partial Charges

Atom Symbol Charge
1 C -0.324451  
2 C -0.019922  
3 O -0.286779  
4 C -0.019922  
5 C -0.324451  
6 H 0.097306  
7 H 0.114879  
8 H 0.114879  
9 H 0.080349  
10 H 0.080349  
11 H 0.080349  
12 H 0.080349  
13 H 0.114879  
14 H 0.097306  
15 H 0.114879  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 125.2930 4.3148
2 A2 126.3712 0.0000
3 A1 200.3744 0.6481
4 A2 270.1969 0.0000
5 B1 275.4309 1.2786
6 B2 439.7437 3.1502
7 A1 450.2179 0.1864
8 A2 820.8516 0.0000
9 B1 836.1956 0.5891
10 A1 879.8747 6.0013
11 B2 961.5892 2.7016
12 A1 1087.9746 11.3971
13 B2 1112.4159 1.9846
14 A2 1180.4152 0.0000
15 A1 1200.7469 24.6389
16 B2 1207.7895 210.6998
17 B1 1210.1415 11.4757
18 A2 1310.6250 0.0000
19 B1 1321.0289 5.5568
20 B2 1393.3893 21.3080
21 A1 1408.8145 1.2090
22 B2 1423.9924 46.4202
23 A1 1468.1103 5.1736
24 A2 1492.4924 0.0000
25 B1 1492.8824 11.9144
26 B2 1504.5113 1.3036
27 A1 1507.3013 4.1338
28 B2 1527.3313 2.7428
29 A1 1545.3205 2.3678
30 B2 3001.3802 7.6170
31 A1 3009.6967 88.1155
32 B1 3032.6241 93.7364
33 A2 3035.8588 0.0000
34 B2 3068.9864 24.9275
35 A1 3069.3261 4.5367
36 B2 3142.9412 11.2398
37 A1 3143.1507 26.1410
38 A2 3151.8582 0.0000
39 B1 3151.9419 40.0957
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL