WebMO Job Summary
2885: SCN- d d B3L/acc, 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 Geom=Connectivity
Stoichiometry
CNS(1-)
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-491.172278063 Hartree
ZPE
0.008615 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-491.160700 Hartree
Enthalpy
-491.159756 Hartree
Free Energy
-491.186202 Hartree
C
v
8.408 cal/mol-K
Entropy
55.660 cal/mol-K
Dipole Moment
1.7064 Debye
Server
pauling.cs.moravian.edu (31194)
CPU time
89 sec
Geometry Sequence Energies
Step
Energy
0
-491.156503796
1
-491.171749772
2
-491.172220617
3
-491.172277914
4
-491.172278063
5
-491.172278063
6
-491.172278063
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
5.9602751
0.19881337709
c
5.9602751
0.19881337709
Partial Charges
Atom
Symbol
Charge
1
C
0.087831
2
S
-0.676820
3
N
-0.411011
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
467.9340
1.1052
2
PI
467.9340
1.1052
3
SG
720.8253
14.0856
4
SG
2124.6989
402.6838
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937.