WebMO Job Summary

147395: C6H4 cis-hexene-3-di-1,5-yne, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C6H4
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -230.956502297 Hartree
ZPE 0.070293 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -230.879956 Hartree
Enthalpy -230.879012 Hartree
Free Energy -230.915149 Hartree
Cv 22.272 cal/mol-K
Entropy 76.057 cal/mol-K
Dipole Moment 0.1734 Debye
Server class (148289)
CPU time 354.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -230.935430607  
1 -230.955028618  
2 -230.949911698  
3 -230.954566281  
4 -230.956356516  
5 -230.956498361  
6 -230.956502006  
7 -230.956502297  
8 -230.956502297  
9 -230.956502297  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.33529 0.24467893719
b 2.49126 0.08309948878
c 1.85967 0.06203191409

Partial Charges

Atom Symbol Charge
1 C -0.370539  
2 C -0.370539  
3 C 0.468974  
4 C -0.358447  
5 H 0.146674  
6 H 0.113338  
7 C 0.468974  
8 C -0.358447  
9 H 0.146674  
10 H 0.113338  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A1 105.6311 0.2190
2 A2 220.2505 0.0000
3 B2 250.8838 6.2087
4 B1 343.9159 25.0523
5 A1 444.7544 7.4752
6 A2 587.0581 0.0000
7 A2 635.1568 0.0000
8 B1 637.5716 95.2168
9 B2 662.4819 60.0571
10 A1 664.9561 28.7325
11 B2 738.9498 5.6182
12 B1 767.5757 23.2540
13 A1 888.3361 3.4080
14 A2 971.6905 0.0000
15 B2 1034.9307 13.1049
16 A1 1246.4622 0.1035
17 B2 1423.6749 2.4044
18 A1 1624.3236 3.7748
19 A1 2178.7549 0.7027
20 B2 2197.1700 0.7661
21 B2 3146.6347 1.8526
22 A1 3162.1911 5.7202
23 B2 3460.8046 81.1575
24 A1 3461.0476 72.6081
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE