WebMO Job Summary
385927: C4H8 2-methylpropene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
4
H
8
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-157.279170439 Hartree
ZPE
0.107346 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-157.166513 Hartree
Enthalpy
-157.165569 Hartree
Free Energy
-157.199126 Hartree
C
v
18.386 cal/mol-K
Entropy
70.626 cal/mol-K
Dipole Moment
0.5765 Debye
Server
class (387510)
CPU time
655 sec
Geometry Sequence Energies
Step
Energy (au)
0
-157.272417233
1
-157.276232658
2
-157.278468880
3
-157.279118512
4
-157.279169291
5
-157.279170439
6
-157.279170439
7
-157.279170439
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.17966
0.30620049821
b
8.39137
0.27990597415
c
4.63366
0.15456226054
Partial Charges
Atom
Symbol
Charge
1
C
-0.469735
2
C
0.410169
3
C
-0.469735
4
H
0.117919
5
H
0.109922
6
H
0.117882
7
C
-0.324852
8
H
0.081354
9
H
0.081354
10
H
0.117919
11
H
0.117882
12
H
0.109922
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
170.9374
0.0000
2
A'
210.8734
0.4577
3
A'
382.1024
0.3232
4
A'
440.6772
9.0947
5
A"
440.8475
1.4891
6
A"
703.7030
0.0000
7
A'
812.1801
0.2060
8
A'
919.8724
48.1789
9
A"
960.7414
0.0762
10
A"
988.9568
0.4291
11
A"
1022.4900
0.0000
12
A'
1085.5893
2.7994
13
A'
1107.6447
0.0374
14
A"
1296.3431
3.5357
15
A"
1410.4710
9.2640
16
A'
1415.5453
0.2830
17
A'
1444.6540
1.8725
18
A"
1471.4031
0.0000
19
A"
1484.2047
4.4043
20
A'
1489.3807
17.9111
21
A'
1503.4288
15.2242
22
A'
1709.6325
23.2588
23
A"
3006.4322
19.3750
24
A'
3011.9118
41.5415
25
A"
3047.1863
0.0000
26
A'
3049.7814
40.9838
27
A"
3099.1284
27.1680
28
A'
3100.7677
18.6054
29
A'
3127.2301
9.0562
30
A"
3205.3178
18.0094
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown