WebMO Job Summary

198988: C4H10O n-butanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C4H10O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -233.748483579 Hartree
ZPE 0.136374 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -233.605163 Hartree
Enthalpy -233.604219 Hartree
Free Energy -233.642389 Hartree
Cv 23.370 cal/mol-K
Entropy 80.336 cal/mol-K
Dipole Moment 1.6403 Debye
Server class (200056)
CPU time 796.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -233.738222340  
1 -233.747850525  
2 -233.748408508  
3 -233.748481388  
4 -233.748483579  
5 -233.748483579  
6 -233.748483579  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 18.82174 0.62782566732
b 1.96747 0.06562773504
c 1.86340 0.06215633350

Partial Charges

Atom Symbol Charge
1 C -0.469206  
2 C -0.081281  
3 C -0.058503  
4 C -0.164183  
5 O -0.432300  
6 H 0.259198  
7 H 0.098507  
8 H 0.098507  
9 H 0.106972  
10 H 0.106972  
11 H 0.096491  
12 H 0.096491  
13 H 0.113368  
14 H 0.114485  
15 H 0.114485  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 104.9002 5.6383
2 A" 110.9628 1.9740
3 A' 185.9635 2.5115
4 A" 239.0274 97.7150
5 A" 246.4996 19.4655
6 A' 393.5682 0.1194
7 A' 438.6379 13.4014
8 A" 746.6355 2.0009
9 A" 815.9528 0.6584
10 A' 904.3067 14.0914
11 A" 957.5412 0.0060
12 A' 992.8977 0.6248
13 A' 1046.4399 103.0394
14 A' 1055.0367 0.4471
15 A' 1112.4342 0.3459
16 A" 1185.7408 1.3454
17 A' 1243.1771 39.4702
18 A" 1249.8643 0.0789
19 A' 1315.6367 14.5189
20 A" 1316.8563 0.8513
21 A" 1327.1211 0.0057
22 A' 1390.3629 2.9001
23 A' 1415.3114 2.6890
24 A' 1449.1873 5.3144
25 A' 1491.5148 0.2755
26 A' 1497.3212 0.6544
27 A" 1500.2263 7.9861
28 A' 1509.8579 6.4559
29 A' 1524.4245 3.2621
30 A' 2971.4416 49.1060
31 A" 2996.6992 34.6992
32 A' 3003.0079 22.9876
33 A' 3018.2572 17.9529
34 A' 3022.2652 63.0567
35 A" 3023.1403 4.0045
36 A" 3059.4549 33.6603
37 A" 3079.7011 71.0288
38 A' 3082.7285 40.8770
39 A' 3837.0884 28.8888
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER