WebMO Job Summary

128778: C4H4O furan C2v (B3LYP/6-31G(d)), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C4H4O
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -230.020584134 Hartree
ZPE 0.070187 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -229.946682 Hartree
Enthalpy -229.945738 Hartree
Free Energy -229.976015 Hartree
Cv 13.334 cal/mol-K
Entropy 63.724 cal/mol-K
Dipole Moment 0.6315 Debye
Server class (129565)
CPU time 45.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -230.020468115  
1 -230.020580569  
2 -230.020584134  
3 -230.020584134  
4 -230.020584134  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.45555 0.31540319804
b 9.24968 0.30853611401
c 4.67574 0.15596589825

Partial Charges

Atom Symbol Charge
1 C -0.176813  
2 H 0.140224  
3 C 0.079116  
4 H 0.154642  
5 O -0.394338  
6 C 0.079116  
7 C -0.176813  
8 H 0.140224  
9 H 0.154642  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 589.61 (614.1721) 0.0000
2 B1 598.37 (623.2971) 17.4424
3 A2 694.37 (723.3006) 0.0000
4 B1 728.02 (758.3515) 79.9585
5 B1 798.18 (831.4333) 0.7571
6 A2 838.05 (872.9683) 0.0000
7 A1 850.47 (885.9067) 15.7640
8 B2 855.16 (890.7884) 0.3575
9 A1 982.81 (1023.7649) 37.6989
10 B2 1030.32 (1073.2529) 1.0562
11 A1 1054.73 (1098.6761) 11.7303
12 A1 1128.24 (1175.2488) 0.3181
13 B2 1172.56 (1221.4209) 18.1282
14 B2 1247.16 (1299.1295) 0.1552
15 A1 1375.29 (1432.5950) 3.9766
16 A1 1468.58 (1529.7675) 18.3334
17 B2 1550.24 (1614.8383) 0.5949
18 B2 3131.94 (3262.4400) 3.0810
19 A1 3142.49 (3273.4292) 2.0215
20 B2 3167.09 (3299.0559) 2.9158
21 A1 3172.44 (3304.6238) 0.0221
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE"