WebMO Job Summary

513697: C4H8ON3(-1) primary attachment of azide to 2,2-dimethyloxirane r, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Met
Stoichiometry C4H8N3O(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -396.713003482 Hartree
ZPE 0.124199 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -396.579823 Hartree
Enthalpy -396.578879 Hartree
Free Energy -396.623116 Hartree
Cv 31.184 cal/mol-K
Entropy 93.105 cal/mol-K
Dipole Moment 2.4970 Debye
Server batch (526737)
CPU time 8649.2 sec

Geometry Sequence Energies

Step Energy  
0 -396.712685819  
1 -396.712793529  
2 -396.712872991  
3 -396.712841757  
4 -396.713002901  
5 -396.713896349  
6 -396.713349512  
7 -396.713023634  
8 -396.712814531  
9 -396.712899254  
10 -396.712921497  
11 -396.712946837  
12 -396.712965383  
13 -396.713004660  
14 -396.713002885  
15 -396.712992100  
16 -396.712952136  
17 -396.712998893  
18 -396.713001489  
19 -396.712854722  
20 -396.712965135  
21 -396.713001191  
22 -396.712986432  
23 -396.712940215  
24 -396.712978554  
25 -396.713012534  
26 -396.712998044  
27 -396.712972538  
28 -396.713004031  
29 -396.713002749  
30 -396.713003482  
31 -396.713003482  
32 -396.713003482  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.48708 0.11631646851
b 1.21231 0.04043830882
c 1.14419 0.03816607021

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -468.9873 1288.7578
2 A 37.0121 3.2541
3 A 94.2727 3.9597
4 A 156.0219 2.7211
5 A 185.5109 7.5015
6 A 223.4859 0.0443
7 A 260.6704 3.7527
8 A 316.3770 13.2388
9 A 366.4179 7.6413
10 A 374.9331 15.7826
11 A 447.3407 18.5606
12 A 462.3117 19.4686
13 A 641.2545 19.5000
14 A 668.4186 9.1631
15 A 744.1630 17.5509
16 A 849.7274 1.8960
17 A 920.5134 1.4579
18 A 940.3126 48.8859
19 A 1000.8135 0.9916
20 A 1042.8339 34.5632
21 A 1071.0908 3.3815
22 A 1092.1567 41.0859
23 A 1213.9394 88.1316
24 A 1254.6071 30.7434
25 A 1342.1877 41.2193
26 A 1368.5899 29.7211
27 A 1408.1779 14.1756
28 A 1418.6910 11.2688
29 A 1466.5699 8.4740
30 A 1499.4426 0.1275
31 A 1506.2641 0.0721
32 A 1514.4358 1.1604
33 A 1524.0789 4.9065
34 A 2129.6446 1676.1423
35 A 3027.7320 46.2734
36 A 3034.6060 43.7359
37 A 3093.1729 5.5653
38 A 3098.7421 106.5067
39 A 3105.4728 50.5660
40 A 3109.5923 78.9760
41 A 3196.9480 15.1805
42 A 3308.5145 17.0306
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS