WebMO Job Summary

163579: C4H10O 2-butanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -233.664740341  
1 -233.666933914  
2 -233.667121668  
3 -233.667132984  
4 -233.667136099  
5 -233.667137887  
6 -233.667138304  
7 -233.667138339  
8 -233.667138339  
9 -233.667138339  
Animation speed  
Loop  
Stoichiometry C4H10O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -233.667138339 Hartree
ZPE 0.137148 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -233.523254 Hartree
Enthalpy -233.522309 Hartree
Free Energy -233.559574 Hartree
Cv 23.730 cal/mol-K
Entropy 78.430 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 8.09108 0.26988937794
b 3.42675 0.11430407632
c 2.66070 0.08875139881
Dipole Moment
1.5085 Debye
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 111.5945 2.0137
2 A 224.9373 1.0607
3 A 238.1380 1.7010
4 A 255.6190 4.2689
5 A 301.1604 110.5091
6 A 373.4398 5.4881
7 A 460.6423 8.1096
8 A 491.9011 3.3933
9 A 782.1434 1.0353
10 A 826.4126 0.7304
11 A 930.2966 24.6672
12 A 992.8589 5.9048
13 A 1017.4328 17.8429
14 A 1051.2117 17.3514
15 A 1094.5548 28.3853
16 A 1170.4448 3.2597
17 A 1180.5440 35.6727
18 A 1273.7512 26.2449
19 A 1336.2245 15.5047
20 A 1356.0698 15.9848
21 A 1402.7852 9.9656
22 A 1434.3678 9.5274
23 A 1436.1303 1.0647
24 A 1450.3755 10.8221
25 A 1506.7902 0.5059
26 A 1523.4404 3.1795
27 A 1526.7827 4.4939
28 A 1527.5067 4.6398
29 A 1540.5696 4.6495
30 A 2962.6308 59.7647
31 A 3036.4013 15.3462
32 A 3041.6914 39.1715
33 A 3047.9001 26.3442
34 A 3074.9815 21.2513
35 A 3101.9843 36.4787
36 A 3108.5482 45.7299
37 A 3122.7937 36.7201
38 A 3140.8703 28.0224
39 A 3744.8810 7.8416
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE
Server chem344 (765464)
CPU time 324.5 sec