WebMO Job Summary

134268: C3H8O methyl ethyl ether, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C3H8O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -194.344299324 Hartree
ZPE 0.108920 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -194.229865 Hartree
Enthalpy -194.228920 Hartree
Free Energy -194.263138 Hartree
Cv 17.740 cal/mol-K
Entropy 72.017 cal/mol-K
Dipole Moment 1.1450 Debye
Server class (135219)
CPU time 81.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -194.335620880  
1 -194.343044476  
2 -194.344264058  
3 -194.344298421  
4 -194.344299324  
5 -194.344299324  
6 -194.344299324  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 28.16354 0.93943457377
b 4.13836 0.13804083090
c 3.87240 0.12916936022

Partial Charges

Atom Symbol Charge
1 C -0.004521  
2 C -0.451863  
3 H 0.141459  
4 H 0.158121  
5 H 0.158121  
6 O -0.454805  
7 C -0.189820  
8 H 0.156548  
9 H 0.127075  
10 H 0.127075  
11 H 0.116306  
12 H 0.116306  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 111.20 (115.8324) 2.8331
2 A" 207.64 (216.2867) 1.1265
3 A" 258.88 (269.6668) 2.2467
4 A' 277.01 (288.5566) 2.7683
5 A' 449.37 (468.0893) 0.5483
6 A" 799.55 (832.8598) 0.3138
7 A' 841.14 (876.1904) 11.8017
8 A' 996.50 (1038.0184) 15.0283
9 A' 1083.59 (1128.7446) 5.3871
10 A' 1123.64 (1170.4625) 144.2610
11 A" 1132.07 (1179.2367) 0.0891
12 A" 1166.09 (1214.6777) 9.7941
13 A' 1198.73 (1248.6815) 43.5134
14 A" 1258.08 (1310.4977) 1.2674
15 A' 1363.02 (1419.8073) 10.5286
16 A' 1393.04 (1451.0806) 37.1886
17 A' 1444.28 (1504.4532) 0.3708
18 A" 1453.56 (1514.1245) 0.1775
19 A" 1454.29 (1514.8848) 8.8546
20 A' 1468.37 (1529.5549) 7.0645
21 A' 1475.21 (1536.6813) 4.0421
22 A' 1501.30 (1563.8518) 0.6785
23 A' 2845.34 (2963.8973) 39.1769
24 A' 2865.93 (2985.3406) 85.6061
25 A" 2869.62 (2989.1898) 78.2672
26 A" 2902.75 (3023.6930) 73.3589
27 A' 2936.67 (3059.0314) 17.3269
28 A' 3004.46 (3129.6444) 29.2485
29 A' 3007.09 (3132.3805) 35.3837
30 A" 3009.40 (3134.7934) 31.2403
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.