WebMO Job Summary

442732: CH2F2 difluromethane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry CH2F2
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -238.973200798 Hartree
ZPE 0.033049 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -238.937027 Hartree
Enthalpy -238.936083 Hartree
Free Energy -238.964092 Hartree
Cv 8.180 cal/mol-K
Entropy 58.950 cal/mol-K
Dipole Moment 1.7172 Debye
Server batch (453878)
CPU time 28.1 sec

Geometry Sequence Energies

Step Energy  
0 -238.951655999  
1 -238.972276371  
2 -238.973166987  
3 -238.973200798  
4 -238.973200798  
5 -238.973200798  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 49.61518 1.65498426248
b 10.44974 0.34856580682
c 9.15355 0.30532956236

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1 518.9888 4.1969
2 B2 1130.0849 207.3284
3 A1 1131.2057 98.0331
4 B1 1196.3671 20.0188
5 A2 1276.9188 0.0000
6 B2 1502.3076 46.4335
7 A1 1568.0488 4.1003
8 A1 3060.0330 51.4647
9 B1 3122.6633 73.0883
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY