WebMO Job Summary
672877: C5H10 UW Bootcamp 2-methyl-2-butene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
10
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-196.604629277 Hartree
ZPE
0.134848 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-196.463482 Hartree
Enthalpy
-196.462538 Hartree
Free Energy
-196.499001 Hartree
C
v
22.051 cal/mol-K
Entropy
76.744 cal/mol-K
Dipole Moment
0.2738 Debye
Server
batch (686214)
CPU time
2103.8 sec
Geometry Sequence Energies
Step
Energy
0
-196.596591852
1
-196.603486350
2
-196.604517938
3
-196.604627557
4
-196.604629277
5
-196.604629277
6
-196.604629277
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.10556
0.27037237875
b
3.54843
0.11836288423
c
2.58588
0.08625567225
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-116.6075
0.2144
2
A"
122.1508
0.2696
3
A"
183.7080
1.0441
4
A"
262.9177
1.9541
5
A'
264.7617
0.1061
6
A'
378.0617
0.3442
7
A"
452.6870
4.3002
8
A'
532.9233
0.7321
9
A'
779.5547
0.2205
10
A"
814.9762
16.4922
11
A'
960.2773
0.2531
12
A'
981.9038
0.9851
13
A"
1013.0513
3.4012
14
A"
1047.4790
0.7732
15
A'
1073.0364
4.1154
16
A"
1104.9253
0.0076
17
A'
1122.1800
12.9040
18
A'
1230.1686
2.1347
19
A'
1371.8037
1.9508
20
A'
1410.2228
9.3425
21
A'
1416.8486
0.3824
22
A'
1420.7411
1.4992
23
A"
1472.3386
0.0226
24
A'
1481.3332
4.4255
25
A"
1487.7609
24.6321
26
A'
1489.8412
1.5889
27
A"
1501.0104
0.0006
28
A'
1502.5623
10.6130
29
A'
1722.4268
3.8839
30
A'
3002.0817
26.7040
31
A'
3008.9131
53.7438
32
A'
3015.7337
26.0403
33
A"
3039.8837
9.3336
34
A"
3043.1691
42.6746
35
A"
3056.7365
15.7179
36
A'
3089.7776
25.7639
37
A'
3093.8407
16.9329
38
A'
3111.1738
19.2001
39
A'
3128.3610
33.6003
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK.