WebMO Job Summary
509981: C4H8Br primary radical, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
8
Br(2)
Symmetry
CS
Basis
6-31G(d)
UB3LYP Energy
-2728.9041337 Hartree
ZPE
0.108256 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2728.788666 Hartree
Enthalpy
-2728.787722 Hartree
Free Energy
-2728.828077 Hartree
C
v
24.911 cal/mol-K
Entropy
84.934 cal/mol-K
Dipole Moment
3.0159 Debye
Server
batch (523021)
CPU time
1076.7 sec
Geometry Sequence Energies
Step
Energy
0
-2728.88603066
1
-2728.89805025
2
-2728.90278060
3
-2728.90358777
4
-2728.90390392
5
-2728.90407717
6
-2728.90410727
7
-2728.90413370
8
-2728.90413370
9
-2728.90413370
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.60006
0.15344148518
b
1.95180
0.06510504010
c
1.91451
0.06386117959
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
93.1155
32.6209
2
A"
227.7963
0.3159
3
A'
240.5382
6.1442
4
A"
245.9058
0.4545
5
A'
271.0476
2.4458
6
A'
348.5914
2.0596
7
A'
393.9762
0.9634
8
A"
408.3577
0.3603
9
A"
435.8298
0.0378
10
A'
739.7517
45.6987
11
A'
788.3470
1.1034
12
A"
941.0001
0.3461
13
A"
985.0528
0.2497
14
A"
1044.2418
0.1484
15
A'
1050.3008
2.9027
16
A'
1101.4556
35.1620
17
A"
1293.6884
2.8480
18
A'
1353.1625
17.3614
19
A"
1433.0597
9.9220
20
A'
1446.7032
5.7372
21
A'
1502.6366
12.7958
22
A"
1504.2528
0.7581
23
A"
1510.8538
2.4211
24
A'
1529.8654
1.4573
25
A'
1530.2047
7.4044
26
A"
3040.3740
8.2160
27
A'
3045.7176
31.6326
28
A"
3122.4273
5.6338
29
A'
3125.1568
11.9430
30
A"
3157.7473
6.0632
31
A'
3160.0503
14.6341
32
A'
3174.6887
3.5111
33
A"
3273.1660
6.2969
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII