WebMO Job Summary

124491: C4H8O 2,2-dimethyloxirane, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H8O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -232.429116672 Hartree
ZPE 0.113843 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -232.309523 Hartree
Enthalpy -232.308579 Hartree
Free Energy -232.343565 Hartree
Cv 20.550 cal/mol-K
Entropy 73.634 cal/mol-K
Dipole Moment 1.9689 Debye
Server batch (126930)
CPU time 272.3 sec

Geometry Sequence Energies

Step Energy  
0 -232.425673983  
1 -232.428634952  
2 -232.429008489  
3 -232.429095461  
4 -232.429112748  
5 -232.429116343  
6 -232.429116672  
7 -232.429116672  
8 -232.429116672  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.47053 0.21583364849
b 5.50434 0.18360501918
c 3.89882 0.13005063656

Partial Charges

Atom Symbol Charge
1 C -0.127868  
2 O -0.463186  
3 C 0.326456  
4 C -0.470780  
5 H 0.147448  
6 H 0.157706  
7 H 0.155359  
8 C -0.470780  
9 H 0.147448  
10 H 0.155359  
11 H 0.157706  
12 H 0.142565  
13 H 0.142565  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 183.7606 0.1064
2 A' 221.1248 0.2894
3 A' 353.5280 0.5122
4 A" 360.9685 3.2755
5 A' 405.1508 5.0706
6 A" 413.1898 5.7956
7 A' 705.4516 3.9908
8 A' 820.5259 30.2775
9 A" 912.7725 0.0794
10 A' 936.3610 13.6890
11 A" 966.8209 0.3894
12 A" 1030.8412 0.0727
13 A' 1086.1233 6.4456
14 A" 1141.4901 2.7761
15 A' 1157.3744 13.4315
16 A' 1180.9778 5.0862
17 A" 1297.0394 14.1567
18 A' 1409.6470 17.9142
19 A" 1438.4913 13.5306
20 A' 1448.4033 5.4325
21 A" 1505.0362 0.1158
22 A" 1516.9679 1.9802
23 A' 1523.4427 6.6145
24 A' 1535.2854 2.9433
25 A' 1562.2230 4.3819
26 A" 3046.0448 15.5788
27 A' 3051.5210 26.1167
28 A' 3095.8217 26.8487
29 A" 3106.2488 0.0007
30 A' 3111.4729 47.6522
31 A" 3134.9626 12.7611
32 A' 3136.7866 27.8139
33 A" 3175.5974 36.0110
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart"