WebMO Job Summary
513607: C5H8 1-pentyne Cs, 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
5
H
8
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-195.281026165 Hartree
ZPE
0.113557 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-195.161147 Hartree
Enthalpy
-195.160203 Hartree
Free Energy
-195.196616 Hartree
C
v
21.905 cal/mol-K
Entropy
76.638 cal/mol-K
Dipole Moment
0.7445 Debye
Server
batch (526647)
CPU time
393.3 sec
Geometry Sequence Energies
Step
Energy
0
-195.281026165
1
-195.281026165
2
-195.281026165
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
23.56562
0.78606447131
b
2.20667
0.07360658820
c
2.09619
0.06992137207
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
101.1699
0.0158
2
A
160.7432
0.1363
3
A
242.7066
0.0065
4
A
346.5390
0.3222
5
A
358.6070
2.3672
6
A
508.6218
2.6219
7
A
597.5696
49.2695
8
A
611.3285
47.5683
9
A
752.4073
2.0909
10
A
885.1304
2.8599
11
A
885.2396
0.6844
12
A
976.2602
1.3698
13
A
1053.3576
0.3518
14
A
1121.1204
2.4020
15
A
1141.0165
0.1642
16
A
1276.0093
0.1093
17
A
1323.0077
10.1978
18
A
1338.7303
0.0100
19
A
1404.3264
1.6274
20
A
1441.6523
1.1817
21
A
1505.5805
1.0627
22
A
1522.6396
0.5783
23
A
1529.0486
6.6018
24
A
1538.5077
3.9745
25
A
2240.0731
3.4612
26
A
3023.5194
15.2649
27
A
3043.2247
26.0565
28
A
3051.4121
7.7853
29
A
3054.9066
31.4421
30
A
3086.4622
3.5530
31
A
3112.3684
67.2221
32
A
3117.0715
36.5982
33
A
3495.4419
55.2809
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID