WebMO Job Summary
112075: C2H3N aminoacetylene Cs, Optimize + Vib Freq - Gaussian
Raw Output
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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
2
H
3
N
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-132.678036398 Hartree
ZPE
0.044058 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-132.629856 Hartree
Enthalpy
-132.628912 Hartree
Free Energy
-132.657943 Hartree
C
v
12.787 cal/mol-K
Entropy
61.100 cal/mol-K
Dipole Moment
1.8841 Debye
Server
batch (114145)
CPU time
57.2 sec
Geometry Sequence Energies
Step
Energy
0
-132.678036398
1
-132.678036398
2
-132.678036398
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
303.66422
10.12914807884
b
9.28191
0.30961119109
c
9.09042
0.30322377223
Partial Charges
Atom
Symbol
Charge
1
N
-0.837503
2
C
0.282447
3
C
-0.303550
4
H
0.177173
5
H
0.340716
6
H
0.340716
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
323.3811
34.9881
2
A
352.6969
3.6385
3
A
483.7913
69.6779
4
A
651.3525
33.2869
5
A
669.4578
243.6008
6
A
1088.0719
11.3533
7
A
1219.9399
0.1186
8
A
1673.4617
26.8787
9
A
2264.8321
79.9372
10
A
3504.7424
61.9011
11
A
3512.8237
21.5355
12
A
3594.5407
19.1811
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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