WebMO Job Summary

124586: C4H4 cyclobutadiene D2h, 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 D2H
Basis 6-31G(d)
RB3LYP Energy -154.61676646 Hartree
ZPE 0.062472 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -154.550980 Hartree
Enthalpy -154.550036 Hartree
Free Energy -154.578108 Hartree
Cv 10.001 cal/mol-K
Entropy 59.083 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (127025)
CPU time 90.3 sec

Geometry Sequence Energies

Step Energy  
0 -154.614282010  
1 -154.616752119  
2 -154.616766460  
3 -154.616766460  
4 -154.616766460  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 16.50180 0.55044079861
b 13.73032 0.45799417676
c 7.49451 0.24998994471

Partial Charges

Atom Symbol Charge
1 C 0.000447  
2 C -0.273840  
3 C 0.000447  
4 C -0.273840  
5 H 0.118154  
6 H 0.155239  
7 H 0.118154  
8 H 0.155239  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B2G -593.4488 0.0000
2 B3U -463.9786 173.3788
3 B3U 508.5657 67.2733
4 B3U 942.8353 3.3527
5 AG 951.3592 0.0000
6 B2U 970.9037 2.8832
7 B1U 998.3641 118.8190
8 B3G 1046.2139 0.0000
9 B1G 1132.8486 0.0000
10 B3G 1213.5746 0.0000
11 AG 1301.2963 0.0000
12 B2U 1316.7860 123.5632
13 B1U 1503.1667 58.0997
14 B3G 2544.9218 0.0000
15 AG 3139.8875 0.0000
16 B2U 3146.4334 84.5958
17 B1U 3348.9947 8.0911
18 AG 3356.0979 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592.