WebMO Job Summary

316740: C5H8O Isomer 1 lowest energy conformer, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C5H8O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -270.625273074 Hartree
ZPE 0.117740 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -270.500352 Hartree
Enthalpy -270.499408 Hartree
Free Energy -270.538143 Hartree
Cv 25.050 cal/mol-K
Entropy 81.525 cal/mol-K
Dipole Moment 1.0946 Debye
Server class (318149)
CPU time 1456.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -270.623599132  
1 -270.625211465  
2 -270.625271795  
3 -270.625273074  
4 -270.625273074  
5 -270.625273074  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 26.07411 0.86973869102
b 1.21559 0.04054771785
c 1.16980 0.03902032786

Partial Charges

Atom Symbol Charge
1 C -0.588166  
2 C 0.001090  
3 C 0.099008  
4 C 0.021181  
5 C -0.052379  
6 O -0.382264  
7 H 0.271603  
8 H 0.094280  
9 H 0.050057  
10 H 0.061837  
11 H 0.070496  
12 H 0.122008  
13 H 0.122010  
14 H 0.109237  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 111.3034 0.7672
2 A 144.7187 5.0855
3 A 181.8093 3.0389
4 A 230.2328 7.0702
5 A 346.4089 7.8129
6 A 357.3438 3.2303
7 A 428.8987 1.9817
8 A 444.7589 78.3636
9 A 586.2863 3.8658
10 A 797.0944 0.2318
11 A 865.2648 4.0109
12 A 932.2814 14.5319
13 A 940.1353 27.4900
14 A 999.2860 82.4090
15 A 1064.2659 0.0251
16 A 1081.3569 103.0883
17 A 1129.9710 230.3732
18 A 1179.5396 2.0698
19 A 1224.0692 15.2004
20 A 1321.4947 9.1813
21 A 1333.4885 3.3672
22 A 1339.2293 9.9631
23 A 1404.7939 8.6411
24 A 1416.8003 6.0486
25 A 1477.6689 6.9610
26 A 1493.1809 14.9343
27 A 1677.7020 133.3847
28 A 1714.9516 90.2650
29 A 3004.6569 48.6325
30 A 3040.5845 21.1735
31 A 3082.8708 11.7663
32 A 3108.3659 1.0117
33 A 3112.3762 5.0560
34 A 3121.3539 62.8253
35 A 3186.7586 9.7013
36 A 3800.4374 55.1031
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO.