WebMO Job Summary
480339: C4H8, 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
8
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-157.21765776 Hartree
ZPE
0.108527 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-157.104543 Hartree
Enthalpy
-157.103599 Hartree
Free Energy
-157.135756 Hartree
C
v
15.878 cal/mol-K
Entropy
67.679 cal/mol-K
Dipole Moment
0.3464 Debye
Server
batch (492196)
CPU time
192.6 sec
Geometry Sequence Energies
Step
Energy
0
-157.213768579
1
-157.217367439
2
-157.217643129
3
-157.217657534
4
-157.217657760
5
-157.217657760
6
-157.217657760
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
29.24635
0.97555322756
b
3.95509
0.13192760173
c
3.64079
0.12144368222
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-129.2423
0.3625
2
A"
248.4801
0.0125
3
A'
279.3918
0.0020
4
A'
461.4418
1.3483
5
A"
565.1406
11.2857
6
A"
799.3619
0.1441
7
A'
855.7275
1.1488
8
A"
932.1819
33.3214
9
A'
1008.5816
1.2310
10
A"
1027.6534
12.0360
11
A'
1059.2315
0.8286
12
A"
1112.8119
0.7589
13
A'
1188.8411
2.9562
14
A"
1302.5275
0.0151
15
A'
1339.0342
5.5798
16
A'
1362.4428
8.6513
17
A'
1442.7170
1.9511
18
A'
1472.8523
3.1018
19
A'
1508.7321
0.9325
20
A"
1530.2333
4.9874
21
A'
1535.9569
3.5456
22
A'
1727.2930
5.0588
23
A'
3029.2451
19.7454
24
A'
3045.7243
29.5787
25
A"
3053.8482
15.0630
26
A"
3109.8658
46.1745
27
A'
3118.2336
31.9463
28
A'
3136.6724
26.4757
29
A'
3152.4453
7.2768
30
A'
3231.0806
22.0265
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND