WebMO Job Summary

96552: C4H6ON(-1) cyanohydrin transition state & vib freq, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry C4H6NO(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -285.993191195 Hartree
ZPE 0.090884 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -285.895361 Hartree
Enthalpy -285.894417 Hartree
Free Energy -285.932891 Hartree
Cv 23.372 cal/mol-K
Entropy 80.976 cal/mol-K
Dipole Moment 4.8923 Debye
Server batch (98032)
CPU time 1360.7 sec

Geometry Sequence Energies

Step Energy  
0 -285.993206992  
1 -285.982512533  
2 -285.982683090  
3 -285.984898464  
4 -285.987501096  
5 -285.987849852  
6 -285.988035111  
7 -285.989709294  
8 -285.992566768  
9 -285.994083410  
10 -285.993320652  
11 -285.992536213  
12 -285.992732272  
13 -285.992805676  
14 -285.992905499  
15 -285.993000724  
16 -285.993056784  
17 -285.993092373  
18 -285.993123246  
19 -285.993151800  
20 -285.993155583  
21 -285.993174032  
22 -285.993176913  
23 -285.993179749  
24 -285.993181742  
25 -285.993183714  
26 -285.993184977  
27 -285.993186339  
28 -285.993187954  
29 -285.993189796  
30 -285.993190946  
31 -285.993191060  
32 -285.993191195  
33 -285.993191195  
34 -285.993191195  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.89025 0.16312118165
b 2.49423 0.08319855732
c 2.39000 0.07972181875

Partial Charges

Atom Symbol Charge
1 C 0.428993  
2 C -0.441655  
3 H 0.098624  
4 H 0.127262  
5 H 0.085431  
6 C -0.441649  
7 H 0.127230  
8 H 0.098567  
9 H 0.085409  
10 C 0.025364  
11 N -0.570443  
12 O -0.623133  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -187.8794 150.3463
2 A 107.1896 1.9392
3 A 130.4348 19.9745
4 A 244.5170 0.1420
5 A 257.2450 1.5885
6 A 332.0448 0.9667
7 A 362.7426 0.4952
8 A 412.7587 5.6793
9 A 509.7522 12.3265
10 A 523.1858 34.0976
11 A 778.0445 22.7813
12 A 864.8587 13.5542
13 A 987.3089 1.1376
14 A 1068.5966 7.4001
15 A 1107.8937 84.6285
16 A 1199.4199 84.4906
17 A 1384.9137 14.1788
18 A 1393.0267 1.9332
19 A 1496.6111 35.6313
20 A 1497.7837 0.0316
21 A 1505.3629 0.5421
22 A 1517.4874 9.9757
23 A 1587.3040 214.7519
24 A 2213.3207 0.7137
25 A 2999.0772 23.5349
26 A 3006.0755 109.5791
27 A 3072.3946 4.2892
28 A 3082.2594 110.8913
29 A 3124.4494 33.4910
30 A 3127.5572 54.7738
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU