WebMO Job Summary
282: C4H6_triplet_tmm, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
6
(3)
Symmetry
D3H
Basis
6-31G(d)
UB3LYP Energy
-155.927246554 Hartree
ZPE
0.080943 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-155.841437 Hartree
Enthalpy
-155.840493 Hartree
Free Energy
-155.872042 Hartree
C
v
18.377 cal/mol-K
Entropy
66.401 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (1184)
CPU time
22.3 sec
Geometry Sequence Energies
Step
Energy
0
-155.927246554
1
-155.927246554
2
-155.927246554
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.01411
0.33403475414
b
10.01411
0.33403475414
c
5.00705
0.16701721029
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
428.1222
0.7348
2
E'
428.1232
0.7350
3
A1"
463.5741
0.0000
4
E"
477.2188
0.0000
5
E"
477.2188
0.0000
6
A2"
507.4672
24.6338
7
E"
685.8510
0.0000
8
E"
685.8510
0.0000
9
A2"
747.3347
109.9027
10
A1'
946.6543
0.0000
11
A2'
967.7594
0.0000
12
E'
1032.4814
0.0701
13
E'
1032.4814
0.0701
14
E'
1375.4063
0.5216
15
E'
1375.4077
0.5216
16
E'
1516.6103
3.0307
17
E'
1516.6107
3.0309
18
A1'
1537.1423
0.0000
19
E'
3172.0880
11.5694
20
E'
3172.0880
11.5685
21
A1'
3179.9862
0.0000
22
A2'
3266.2041
0.0000
23
E'
3269.1576
14.9409
24
E'
3269.1576
14.9431
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID