WebMO Job Summary
623033: C5H8Cl2 dichlorocarbene cis-2-butene adduct, 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
5
H
8
Cl
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-1115.7105721 Hartree
ZPE
0.119503 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1115.582778 Hartree
Enthalpy
-1115.581834 Hartree
Free Energy
-1115.624233 Hartree
C
v
29.192 cal/mol-K
Entropy
89.237 cal/mol-K
Dipole Moment
2.7035 Debye
Server
batch (636308)
CPU time
948.5 sec
Geometry Sequence Energies
Step
Energy
0
-1115.69373719
1
-1115.70926738
2
-1115.71030067
3
-1115.71048527
4
-1115.71053709
5
-1115.71056258
6
-1115.71057160
7
-1115.71057210
8
-1115.71057210
9
-1115.71057210
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.05064
0.06840198762
b
1.39737
0.04661124597
c
1.24634
0.04157342744
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
137.3733
0.0341
2
A'
149.0021
0.2071
3
A"
168.8452
0.0085
4
A'
199.8508
0.4440
5
A"
223.8376
0.3351
6
A'
243.5614
0.0135
7
A'
273.8518
1.0393
8
A'
380.5738
8.2073
9
A"
484.9181
0.1012
10
A'
501.7080
10.0821
11
A"
537.9068
1.8391
12
A'
756.1547
6.0905
13
A'
778.7237
87.9012
14
A"
851.4756
10.7170
15
A'
966.9098
31.1531
16
A'
996.5888
13.2466
17
A"
1027.3587
0.3229
18
A"
1073.7482
0.0236
19
A'
1125.2430
5.7656
20
A"
1152.3219
4.3924
21
A'
1167.4775
21.7186
22
A"
1192.7303
1.2863
23
A'
1273.8611
8.1769
24
A"
1385.7213
0.8888
25
A"
1441.1016
0.0565
26
A'
1443.6110
1.8433
27
A'
1450.8219
4.5537
28
A"
1516.0962
3.4055
29
A"
1520.3218
1.2508
30
A'
1527.6354
4.9473
31
A'
1537.7496
13.6370
32
A"
3056.9515
25.5881
33
A'
3059.8696
23.3490
34
A"
3115.5970
8.6143
35
A'
3116.8986
27.2674
36
A"
3142.4502
4.5122
37
A'
3150.9817
3.3564
38
A"
3158.8351
10.3100
39
A'
3167.2379
19.6603
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS.