WebMO Job Summary

556427: C5H7NBr(-1) E 1-bromo-2-butene and cyanide TS in acetonitril, 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=Acetonitrile) Geom=Connectivity FREQ
Stoichiometry C5H7BrN(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2821.26159597 Hartree
ZPE 0.104613 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2821.147253 Hartree
Enthalpy -2821.146308 Hartree
Free Energy -2821.194612 Hartree
Cv 29.919 cal/mol-K
Entropy 101.664 cal/mol-K
Dipole Moment 9.8883 Debye
Server batch (569490)
CPU time 8020.9 sec

Geometry Sequence Energies

Step Energy  
0 -2821.18156700  
1 -2821.21655753  
2 -2821.23994501  
3 -2821.25224125  
4 -2821.25813219  
5 -2821.26005698  
6 -2821.26225541  
7 -2821.26163402  
8 -2821.25970484  
9 -2821.26021021  
10 -2821.26115641  
11 -2821.26139148  
12 -2821.26079128  
13 -2821.26131508  
14 -2821.26088381  
15 -2821.26152828  
16 -2821.26157145  
17 -2821.26157690  
18 -2821.26157919  
19 -2821.26158057  
20 -2821.26158204  
21 -2821.26158365  
22 -2821.26158617  
23 -2821.26158710  
24 -2821.26053601  
25 -2821.26010285  
26 -2821.26130650  
27 -2821.26146978  
28 -2821.26159063  
29 -2821.26158280  
30 -2821.26159557  
31 -2821.26159577  
32 -2821.26159597  
33 -2821.26159597  
34 -2821.26159597  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.58656 0.05292194509
b 0.74710 0.02492057355
c 0.52060 0.01736534680

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -326.5175 1207.1985
2 A 52.4784 12.6533
3 A 55.9352 5.6484
4 A 79.4866 9.4414
5 A 121.9459 5.5954
6 A 142.6311 25.7271
7 A 180.8449 5.1873
8 A 190.4604 6.6356
9 A 209.8627 8.9287
10 A 307.1268 4.6273
11 A 342.4135 95.8213
12 A 500.8950 23.4111
13 A 810.6447 7.4942
14 A 876.6065 28.5538
15 A 919.9393 27.8504
16 A 986.7204 139.2537
17 A 1001.4298 55.8109
18 A 1015.6831 1.5931
19 A 1074.7850 1.5265
20 A 1124.2180 25.9498
21 A 1192.9671 20.0279
22 A 1341.6008 2.1517
23 A 1349.0990 0.2277
24 A 1432.8943 2.1791
25 A 1484.8602 6.0640
26 A 1495.0649 10.0580
27 A 1505.9497 31.1249
28 A 1714.4654 95.8566
29 A 2183.8439 1.7512
30 A 3031.4013 39.6911
31 A 3076.3449 26.1121
32 A 3121.7399 17.3789
33 A 3151.0016 30.1850
34 A 3172.8803 28.5347
35 A 3275.7156 10.1780
36 A 3395.7884 1.1397
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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