WebMO Job Summary
379185: C3H4 propyne, Optimize + Vib Freq 12 proc + 10 - 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
4
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-116.653270051 Hartree
ZPE
0.055717 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-116.593555 Hartree
Enthalpy
-116.592611 Hartree
Free Energy
-116.620744 Hartree
C
v
12.468 cal/mol-K
Entropy
59.211 cal/mol-K
Dipole Moment
0.6867 Debye
Server
batch (390369)
CPU time
92.4 sec
Geometry Sequence Energies
Step
Energy
0
-116.649408099
1
-116.653029620
2
-116.653261818
3
-116.653270051
4
-116.653270051
5
-116.653270051
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
159.93732
5.33493474342
b
8.52407
0.28433236970
c
8.52407
0.28433236970
Partial Charges
Atom
Symbol
Charge
1
C
-0.574854
2
C
0.304710
3
C
-0.460624
4
H
0.183426
5
H
0.182447
6
H
0.182447
7
H
0.182447
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
346.6583
2.8158
2
E
346.6593
2.8156
3
E
600.0181
50.0953
4
E
600.0182
50.0957
5
A1
950.9373
0.8792
6
E
1075.2781
1.7796
7
E
1075.2795
1.7798
8
A1
1445.5950
0.6480
9
E
1508.5653
6.3292
10
E
1508.5656
6.3297
11
A1
2248.3904
2.7845
12
A1
3043.4022
20.1842
13
E
3105.4612
12.1507
14
E
3105.4614
12.1484
15
A1
3496.5805
51.1145
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE