WebMO Job Summary

513684: C4H8O 2,2-dimethyl oxirane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H8O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -232.429114423 Hartree
ZPE 0.113830 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -232.309536 Hartree
Enthalpy -232.308592 Hartree
Free Energy -232.343572 Hartree
Cv 20.552 cal/mol-K
Entropy 73.621 cal/mol-K
Dipole Moment 1.9686 Debye
Server batch (526724)
CPU time 532.3 sec

Geometry Sequence Energies

Step Energy  
0 -232.425652267  
1 -232.428631858  
2 -232.429007540  
3 -232.429094154  
4 -232.429110688  
5 -232.429114116  
6 -232.429114423  
7 -232.429114423  
8 -232.429114423  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.46954 0.21580062564
b 5.50537 0.18363937628
c 3.89898 0.13005597359

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 185.2341 0.1120
2 A' 221.7481 0.2945
3 A' 353.9351 0.4872
4 A" 360.1317 3.1441
5 A' 404.7701 5.0844
6 A" 412.2524 5.9343
7 A' 705.4944 3.9771
8 A' 820.2777 30.3058
9 A" 912.2634 0.0752
10 A' 936.4462 13.7214
11 A" 967.3059 0.3804
12 A" 1030.3050 0.0712
13 A' 1086.4351 6.3532
14 A" 1141.6577 2.7769
15 A' 1156.9298 13.2796
16 A' 1180.7129 5.2428
17 A" 1296.8050 14.0940
18 A' 1409.5129 18.0390
19 A" 1438.5683 13.5501
20 A' 1448.3268 5.3140
21 A" 1505.4389 0.1131
22 A" 1516.7426 2.0416
23 A' 1523.6207 6.6020
24 A' 1535.0613 2.9978
25 A' 1562.1023 4.3404
26 A" 3045.4823 15.6335
27 A' 3050.9363 26.0517
28 A' 3095.0477 26.8792
29 A" 3105.8180 0.0003
30 A' 3110.9524 47.6134
31 A" 3134.2802 12.7158
32 A' 3136.0974 27.8517
33 A" 3174.7759 35.9913
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK