WebMO Job Summary

127288: C7H11N 1,2,5-trimethyl-1H-pyrrole, 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 C7H11N
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -328.2130591 Hartree
ZPE 0.164864 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -328.039321 Hartree
Enthalpy -328.038377 Hartree
Free Energy -328.081835 Hartree
Cv 31.984 cal/mol-K
Entropy 91.465 cal/mol-K
Dipole Moment 2.1961 Debye
Server class (128085)
CPU time 5601.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -327.894224753  
1 -328.100679904  
2 -328.190860829  
3 -328.204435319  
4 -328.206477212  
5 -328.207049278  
6 -328.207169992  
7 -328.207208137  
8 -328.207241000  
9 -328.207404034  
10 -328.207579538  
11 -328.207256231  
12 -328.207484184  
13 -328.207640580  
14 -328.207673259  
15 -328.207764643  
16 -328.208168555  
17 -328.208678615  
18 -328.209027234  
19 -328.209734608  
20 -328.210338552  
21 -328.210960859  
22 -328.211638093  
23 -328.212662771  
24 -328.212976867  
25 -328.213053682  
26 -328.213058477  
27 -328.213059100  
28 -328.213059100  
29 -328.213059100  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.32855 0.11102847691
b 1.97787 0.06597464170
c 1.27036 0.04237464840

Partial Charges

Atom Symbol Charge
1 C -0.613449  
2 C 0.408699  
3 N 0.026201  
4 C 0.408699  
5 C -0.312042  
6 C -0.312042  
7 H 0.071469  
8 H 0.071469  
9 C -0.613449  
10 H 0.126296  
11 H 0.126664  
12 H 0.126440  
13 C -0.284839  
14 H 0.136716  
15 H 0.126883  
16 H 0.126883  
17 H 0.126296  
18 H 0.126440  
19 H 0.126664  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 40.8283 0.1027
2 A' 129.1512 0.3407
3 A" 166.0575 0.0013
4 A' 181.5064 0.3487
5 A' 208.3850 7.0991
6 A' 276.8368 0.9225
7 A" 277.3732 0.1020
8 A" 303.9814 1.0513
9 A" 473.7375 0.0988
10 A' 574.4831 1.5656
11 A' 631.2992 5.0013
12 A" 631.9380 0.0151
13 A" 718.0637 0.0071
14 A' 721.4463 2.8769
15 A' 753.6381 58.5256
16 A" 814.4091 0.0413
17 A" 959.2696 0.0749
18 A' 989.5119 2.8429
19 A" 1016.6360 8.5089
20 A' 1042.9057 8.9796
21 A" 1059.0223 0.0148
22 A' 1066.5546 0.7028
23 A' 1141.0041 6.0764
24 A" 1164.8885 0.0616
25 A' 1209.5672 0.4858
26 A" 1245.2227 1.2921
27 A' 1328.5790 25.3177
28 A" 1386.9850 0.6187
29 A" 1418.5297 0.0347
30 A' 1419.8786 3.6689
31 A' 1434.9991 68.9916
32 A' 1468.8925 12.5802
33 A" 1480.3032 0.8316
34 A' 1483.3565 18.3776
35 A" 1494.5508 13.2221
36 A' 1495.6629 2.7135
37 A' 1506.6045 2.2115
38 A" 1517.2937 2.2333
39 A' 1547.4995 12.4954
40 A" 1608.3814 3.9603
41 A" 3001.4315 72.7876
42 A' 3002.8080 28.5607
43 A' 3014.5670 64.9509
44 A" 3036.1527 0.2834
45 A' 3037.2912 49.3514
46 A' 3092.1832 17.6813
47 A" 3104.4574 9.6137
48 A' 3104.7267 20.9181
49 A" 3126.7293 9.4975
50 A" 3221.4829 9.5505
51 A' 3235.7103 4.5250
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE