WebMO Job Summary
385854: C2H2NCl chloroacetonitrile, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
2
ClN
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-592.410318985 Hartree
ZPE
0.036819 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-592.369265 Hartree
Enthalpy
-592.368321 Hartree
Free Energy
-592.400793 Hartree
C
v
12.804 cal/mol-K
Entropy
68.343 cal/mol-K
Dipole Moment
3.2921 Debye
Server
class (387437)
CPU time
379.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-592.403346905
1
-592.409876308
2
-592.410258328
3
-592.410307520
4
-592.410317945
5
-592.410318985
6
-592.410318985
7
-592.410318985
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
25.37711
0.84648927359
b
3.10038
0.10341754495
c
2.81185
0.09379322011
Partial Charges
Atom
Symbol
Charge
1
C
-0.350095
2
C
0.186611
3
N
-0.235721
4
H
0.184896
5
H
0.184896
6
Cl
0.029413
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
187.2389
5.7056
2
A"
356.0545
0.4520
3
A'
486.2357
4.5333
4
A'
725.4063
33.4710
5
A"
917.3396
0.7395
6
A'
946.5877
16.0961
7
A"
1204.5130
0.3805
8
A'
1287.6260
22.0136
9
A'
1466.5044
6.5746
10
A'
2350.4685
0.2834
11
A'
3090.5571
3.1364
12
A"
3143.1093
1.3281
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR