WebMO Job Summary

124487: C4H4 C1 tetrahedrane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H4
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -154.636664064 Hartree
ZPE 0.059872 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -154.572998 Hartree
Enthalpy -154.572054 Hartree
Free Energy -154.601846 Hartree
Cv 13.639 cal/mol-K
Entropy 62.703 cal/mol-K
Dipole Moment 0.0017 Debye
Server batch (126926)
CPU time 653.4 sec

Geometry Sequence Energies

Step Energy  
0 -154.070469361  
1 -154.114196534  
2 -154.193865307  
3 -154.344433805  
4 -154.528888525  
5 -154.568688098  
6 -154.570973984  
7 -154.587539770  
8 -154.593581420  
9 -154.607497292  
10 -154.604693814  
11 -154.615081393  
12 -154.620170447  
13 -154.623739051  
14 -154.624766924  
15 -154.627278852  
16 -154.625355557  
17 -154.628201630  
18 -154.629371276  
19 -154.630895605  
20 -154.632592680  
21 -154.633853578  
22 -154.635882730  
23 -154.636286806  
24 -154.636576388  
25 -154.636657941  
26 -154.636658609  
27 -154.636665773  
28 -154.636664064  
29 -154.636664064  
30 -154.636664064  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.74052 0.45833441214
b 13.73990 0.45831373116
c 13.73859 0.45827003426

Partial Charges

Atom Symbol Charge
1 C -0.143469  
2 C -0.143573  
3 C -0.143462  
4 C -0.143524  
5 H 0.143504  
6 H 0.143512  
7 H 0.143508  
8 H 0.143504  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 576.3186 0.0004
2 A 581.8359 0.0002
3 A 774.0011 62.0446
4 A 774.4198 62.0554
5 A 775.6676 62.3526
6 A 857.9289 0.0001
7 A 858.3189 0.0000
8 A 886.1558 0.0003
9 A 886.4495 0.0002
10 A 886.7100 0.0004
11 A 1163.5310 1.6670
12 A 1164.2067 1.6775
13 A 1166.6008 1.6848
14 A 1476.7135 0.0000
15 A 3353.2956 5.9680
16 A 3353.4580 5.9706
17 A 3353.7950 5.9732
18 A 3391.2883 0.0003
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT.