WebMO Job Summary
104226: C3H3N, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
3
N
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-170.831552436 Hartree
ZPE
0.050981 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-170.776429 Hartree
Enthalpy
-170.775485 Hartree
Free Energy
-170.806453 Hartree
C
v
12.994 cal/mol-K
Entropy
65.177 cal/mol-K
Dipole Moment
3.8834 Debye
Server
batch (105933)
CPU time
125.9 sec
Geometry Sequence Energies
Step
Energy
0
-170.822059555
1
-170.831334240
2
-170.831523931
3
-170.831547036
4
-170.831552436
5
-170.831552436
6
-170.831552436
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
50.65204
1.68957018925
b
4.92664
0.16433502140
c
4.48993
0.14976794380
Partial Charges
Atom
Symbol
Charge
1
C
-0.108989
2
C
-0.288413
3
H
0.172398
4
H
0.181006
5
C
0.314723
6
N
-0.460184
7
H
0.189459
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
238.0387
2.8299
2
A"
356.6142
0.7039
3
A'
577.5653
0.0306
4
A"
713.3870
11.3223
5
A'
889.5981
1.2534
6
A"
980.3661
29.7852
7
A"
1008.5999
22.2074
8
A'
1118.9364
3.4260
9
A'
1332.2696
0.3776
10
A'
1463.0514
5.3928
11
A'
1696.1521
0.4999
12
A'
2349.4592
7.5040
13
A'
3184.1354
0.8362
14
A'
3195.0379
1.5536
15
A'
3274.6479
3.1971
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE