WebMO Job Summary
385856: C2H2NCl trichloroacetonitrile, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
Cl
3
N
Symmetry
C3V
Basis
6-311+G(2d,p)
RB3LYP Energy
-1511.62704418 Hartree
ZPE
0.017046 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1511.603634 Hartree
Enthalpy
-1511.602690 Hartree
Free Energy
-1511.640579 Hartree
C
v
20.545 cal/mol-K
Entropy
79.744 cal/mol-K
Dipole Moment
2.2180 Debye
Server
class (387439)
CPU time
523.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1511.61959646
1
-1511.62666421
2
-1511.62702581
3
-1511.62704418
4
-1511.62704418
5
-1511.62704418
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.67336
0.05581728143
b
1.64738
0.05495068191
c
1.64738
0.05495068191
Partial Charges
Atom
Symbol
Charge
1
C
1.668761
2
C
-0.736388
3
N
-0.185477
4
Cl
-0.248965
5
Cl
-0.248965
6
Cl
-0.248965
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
E
156.6375
2.9463
2
E
156.6377
2.9463
3
E
259.8431
0.4228
4
E
259.8447
0.4226
5
A1
313.3180
0.4244
6
A1
474.6658
3.1129
7
E
498.6453
14.7459
8
E
498.6481
14.7457
9
E
744.9813
154.0380
10
E
744.9848
154.0347
11
A1
1030.1305
49.5257
12
A1
2343.8711
3.7521
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.