WebMO Job Summary

124547: C4H9O(+1) protonated 2,2-dimethyloxirane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H9O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -232.754324854 Hartree
ZPE 0.125598 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -232.622388 Hartree
Enthalpy -232.621443 Hartree
Free Energy -232.657606 Hartree
Cv 22.698 cal/mol-K
Entropy 76.110 cal/mol-K
Dipole Moment 1.8372 Debye
Server batch (126986)
CPU time 598.7 sec

Geometry Sequence Energies

Step Energy  
0 -232.720513635  
1 -232.742770588  
2 -232.749620369  
3 -232.751952041  
4 -232.753504711  
5 -232.754099861  
6 -232.754237203  
7 -232.754287918  
8 -232.754308722  
9 -232.754320878  
10 -232.754324289  
11 -232.754324854  
12 -232.754324854  
13 -232.754324854  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.16475 0.20563392559
b 5.01589 0.16731208095
c 3.69423 0.12322624874

Partial Charges

Atom Symbol Charge
1 C -0.127363  
2 O -0.492404  
3 C 0.259295  
4 C -0.512973  
5 H 0.246407  
6 H 0.198322  
7 H 0.235043  
8 C -0.490115  
9 H 0.234395  
10 H 0.228026  
11 H 0.221050  
12 H 0.483943  
13 H 0.264847  
14 H 0.251527  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 160.4730 0.9238
2 A 209.8374 6.2926
3 A 255.9882 54.6997
4 A 296.5510 13.4752
5 A 389.8924 9.3703
6 A 393.0268 15.3051
7 A 438.4038 13.0478
8 A 751.2087 39.7505
9 A 793.3861 80.3157
10 A 872.2842 35.0052
11 A 910.1807 7.0834
12 A 984.4815 0.4784
13 A 1020.7745 43.1045
14 A 1036.9491 10.0500
15 A 1065.3541 10.0385
16 A 1101.5485 27.6543
17 A 1251.8497 8.0545
18 A 1267.8103 23.7337
19 A 1348.6950 15.2505
20 A 1388.6662 31.2228
21 A 1431.1731 43.7752
22 A 1440.0650 17.0206
23 A 1479.1626 1.6819
24 A 1496.7690 8.6975
25 A 1504.7611 26.0073
26 A 1528.3053 6.0475
27 A 1543.3325 10.7259
28 A 3052.4709 4.7597
29 A 3059.6487 6.9960
30 A 3121.6684 3.7487
31 A 3134.5445 1.4056
32 A 3158.8326 1.4326
33 A 3166.9862 0.5598
34 A 3175.8254 0.0259
35 A 3263.6184 1.5250
36 A 3636.5219 176.0820
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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