WebMO Job Summary

306650: CH3Cl C3v, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry CH3Cl
Symmetry C3V
Basis 6-31G(d)
RB3LYP Energy -500.108532506 Hartree
ZPE 0.038128 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -500.067389 Hartree
Enthalpy -500.066445 Hartree
Free Energy -500.093040 Hartree
Cv 7.658 cal/mol-K
Entropy 55.975 cal/mol-K
Dipole Moment 2.0819 Debye
Server batch (314415)
CPU time 118.9 sec

Geometry Sequence Energies

Step Energy  
0 -499.967917065  
1 -500.068233426  
2 -500.101411483  
3 -500.108302269  
4 -500.108486310  
5 -500.108532506  
6 -500.108532506  
7 -500.108532506  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 156.49956 5.22026341303
b 13.03961 0.43495457114
c 13.03961 0.43495457114

Partial Charges

Atom Symbol Charge
1 C -0.517657  
2 Cl -0.089581  
3 H 0.202413  
4 H 0.202413  
5 H 0.202413  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1 721.6489 29.1045
2 E 1044.4769 4.2398
3 E 1044.4776 4.2401
4 A1 1413.7400 19.1049
5 E 1510.1149 6.0759
6 E 1510.1150 6.0760
7 A1 3097.5710 23.1094
8 E 3197.1478 7.4496
9 E 3197.1480 7.4505
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS')