WebMO Job Summary
262181: C5H10 cis 2-pentene C1 (H2O, 95 C), 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 SCRF=(PCM,Solvent=Water) temperature=368.0
Method
B3LYP
Stoichiometry
C
5
H
10
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-196.60264651 Hartree
ZPE
0.135873 Hartree
Conditions
368.000K, 1.00000 atm
Internal Energy
-196.457220 Hartree
Enthalpy
-196.456055 Hartree
Free Energy
-196.506205 Hartree
C
v
27.920 cal/mol-K
Entropy
85.516 cal/mol-K
Dipole Moment
0.3946 Debye
Server
class (263126)
CPU time
1494 sec
Geometry Sequence Energies
Step
Energy (au)
0
-196.602640123
1
-196.602646250
2
-196.602646510
3
-196.602646510
4
-196.602646510
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.27705
0.37616189798
b
2.54870
0.08501548094
c
2.33212
0.07779114977
Partial Charges
Atom
Symbol
Charge
1
C
-0.492619
2
C
-0.029105
3
C
-0.018682
4
C
-0.116095
5
C
-0.448150
6
H
0.117323
7
H
0.118479
8
H
0.117903
9
H
0.092078
10
H
0.112133
11
H
0.086718
12
H
0.089030
13
H
0.129142
14
H
0.129094
15
H
0.112750
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
56.7123
0.3073
2
A
137.2132
0.6826
3
A
214.8409
0.0344
4
A
262.1114
0.1084
5
A
300.7315
0.0370
6
A
474.4511
2.7599
7
A
572.1103
8.4287
8
A
714.0847
63.4249
9
A
794.5669
7.1676
10
A
860.4274
2.2528
11
A
930.4764
24.2507
12
A
1008.0971
1.8152
13
A
1021.1474
5.3356
14
A
1049.4037
0.0713
15
A
1064.6587
2.3935
16
A
1090.0747
8.0916
17
A
1169.5746
0.8389
18
A
1278.0459
0.1753
19
A
1297.9540
0.5600
20
A
1337.7623
6.8495
21
A
1399.8968
2.0230
22
A
1405.5898
2.2034
23
A
1439.6500
11.4061
24
A
1471.7325
8.3919
25
A
1473.1424
9.3388
26
A
1483.5823
3.9334
27
A
1487.0431
9.6007
28
A
1498.6691
13.9109
29
A
1709.4000
8.5219
30
A
2999.9390
43.9277
31
A
3013.5168
46.3257
32
A
3018.5749
49.1889
33
A
3049.1285
30.1181
34
A
3061.0087
4.1765
35
A
3082.2749
58.0766
36
A
3082.4853
62.8636
37
A
3098.4095
33.8312
38
A
3106.6684
17.6615
39
A
3126.0603
83.8883
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669