WebMO Job Summary

152937: C5H9OF ax C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H9FO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -371.015318101 Hartree
ZPE 0.139901 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -370.869301 Hartree
Enthalpy -370.868356 Hartree
Free Energy -370.905310 Hartree
Cv 23.492 cal/mol-K
Entropy 77.775 cal/mol-K
Dipole Moment 1.8806 Debye
Server batch (155380)
CPU time 919.6 sec

Geometry Sequence Energies

Step Energy  
0 -370.912469497  
1 -370.990856527  
2 -370.975934650  
3 -371.001439919  
4 -371.011931509  
5 -371.014888263  
6 -371.015255360  
7 -371.015314993  
8 -371.015317787  
9 -371.015318101  
10 -371.015318101  
11 -371.015318101  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.72882 0.12438004695
b 2.77312 0.09250132637
c 2.07986 0.06937666190

Partial Charges

Atom Symbol Charge
1 C -0.299908  
2 C 0.404379  
3 O -0.468613  
4 C -0.042778  
5 C -0.279926  
6 C -0.278644  
7 H 0.141424  
8 H 0.151365  
9 H 0.142827  
10 H 0.139162  
11 H 0.147436  
12 H 0.149715  
13 F -0.331024  
14 H 0.131466  
15 H 0.142881  
16 H 0.150236  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 154.4865 2.8879
2 A 205.8146 3.4715
3 A 314.3714 2.6157
4 A 396.7734 1.3076
5 A 428.0706 5.2157
6 A 513.1317 0.5102
7 A 546.7374 5.0784
8 A 704.3957 3.4376
9 A 822.0775 0.4771
10 A 839.0188 3.8108
11 A 881.6859 8.1696
12 A 894.1632 19.5703
13 A 933.5720 39.1692
14 A 984.6081 64.6891
15 A 1033.2398 47.2606
16 A 1065.3576 23.9743
17 A 1073.1345 5.5131
18 A 1153.9759 22.4843
19 A 1157.0223 87.9910
20 A 1220.7209 11.6876
21 A 1245.4417 63.2523
22 A 1295.9354 5.4323
23 A 1322.7143 4.1559
24 A 1366.2280 10.8326
25 A 1389.6216 12.8630
26 A 1403.3382 5.7927
27 A 1405.3510 5.6717
28 A 1415.2735 5.4144
29 A 1446.5430 17.0837
30 A 1503.7312 1.6226
31 A 1513.2095 4.7557
32 A 1523.9304 5.5755
33 A 1540.3132 2.2746
34 A 3042.0315 24.0662
35 A 3050.2275 30.2736
36 A 3053.7353 17.2408
37 A 3054.5208 15.4108
38 A 3085.8414 45.1790
39 A 3096.0518 34.3540
40 A 3100.8994 67.1237
41 A 3106.4687 38.4002
42 A 3125.5666 36.7959
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"