WebMO Job Summary
442732: CH2F2 difluromethane, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
2
F
2
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
C
v
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
None
Loop
Cycle
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