WebMO Job Summary
254280: C2H2Cl2 cis, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
2
Cl
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-997.778563488 Hartree
ZPE
0.034320 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-997.739972 Hartree
Enthalpy
-997.739028 Hartree
Free Energy
-997.771895 Hartree
C
v
13.385 cal/mol-K
Entropy
69.174 cal/mol-K
Dipole Moment
2.0465 Debye
Server
batch (259627)
CPU time
23.1 sec
Geometry Sequence Energies
Step
Energy
0
-997.772575028
1
-997.778173203
2
-997.778554921
3
-997.778563488
4
-997.778563488
5
-997.778563488
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.66204
0.38900378208
b
2.41614
0.08059375530
c
2.00148
0.06676218653
Partial Charges
Atom
Symbol
Charge
1
C
-0.220780
2
C
-0.220780
3
H
0.202657
4
Cl
0.018123
5
H
0.202657
6
Cl
0.018123
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
167.1439
0.2581
2
A2
419.5194
0.0000
3
B2
574.3678
6.7823
4
A1
710.3280
23.8239
5
B1
715.8074
56.5301
6
B2
857.3832
86.9749
7
A2
898.6132
0.0000
8
A1
1235.2545
0.0341
9
B2
1337.2305
27.9044
10
A1
1672.6234
36.6389
11
B2
3228.1522
11.9103
12
A1
3248.1783
2.7278
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE.