WebMO Job Summary

124447: C6H8 trans-1,3,5-hexatriene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H8
Symmetry C2H
Basis 6-31G(d)
RB3LYP Energy -233.398547171 Hartree
ZPE 0.119174 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -233.272651 Hartree
Enthalpy -233.271707 Hartree
Free Energy -233.308824 Hartree
Cv 23.829 cal/mol-K
Entropy 78.120 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (126887)
CPU time 193.6 sec

Geometry Sequence Energies

Step Energy  
0 -233.382132743  
1 -233.397676774  
2 -233.398487536  
3 -233.398544977  
4 -233.398547171  
5 -233.398547171  
6 -233.398547171  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 26.65073 0.88897266388
b 1.33081 0.04439104335
c 1.26752 0.04227991619

Partial Charges

Atom Symbol Charge
1 C -0.355255  
2 C -0.059967  
3 C -0.121749  
4 C -0.121749  
5 C -0.059967  
6 C -0.355255  
7 H 0.144721  
8 H 0.141243  
9 H 0.126809  
10 H 0.124196  
11 H 0.124196  
12 H 0.126809  
13 H 0.141243  
14 H 0.144721  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 AU 100.6987 0.2456
2 BU 147.4595 1.9851
3 BG 227.2415 0.0000
4 AU 255.4980 1.2686
5 AG 351.1164 0.0000
6 AG 445.5276 0.0000
7 BU 542.6659 5.7119
8 BG 618.1227 0.0000
9 AU 710.7573 8.0114
10 BG 898.5537 0.0000
11 AU 920.2735 75.8656
12 BG 924.4714 0.0000
13 AG 953.9607 0.0000
14 AU 974.6668 3.9791
15 BU 987.0916 2.8174
16 BG 1030.8019 0.0000
17 AU 1064.3880 50.1969
18 BU 1169.9330 5.6834
19 AG 1232.3136 0.0000
20 BU 1296.8018 2.7530
21 AG 1328.0824 0.0000
22 BU 1339.6549 3.4834
23 AG 1343.9168 0.0000
24 AG 1454.9575 0.0000
25 BU 1488.1191 2.0675
26 AG 1657.5712 0.0000
27 BU 1708.9589 16.4414
28 AG 1711.9701 0.0000
29 BU 3143.5247 0.1191
30 AG 3144.4878 0.0000
31 AG 3151.9843 0.0000
32 BU 3157.8586 63.2063
33 BU 3165.1643 12.1384
34 AG 3165.3941 0.0000
35 AG 3248.6419 0.0000
36 BU 3248.6608 31.6959
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Make no judgements where you have no compassion. -- Anne McCaffrey