WebMO Job Summary

379187: C3H9N propyl amine, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C3H9N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -174.483773188 Hartree
ZPE 0.122029 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -174.356125 Hartree
Enthalpy -174.355181 Hartree
Free Energy -174.389577 Hartree
Cv 18.895 cal/mol-K
Entropy 72.392 cal/mol-K
Dipole Moment 1.3475 Debye
Server batch (390371)
CPU time 526.4 sec

Geometry Sequence Energies

Step Energy  
0 -174.416254508  
1 -174.458716752  
2 -174.477432282  
3 -174.479292945  
4 -174.479324312  
5 -174.479342229  
6 -174.473159707  
7 -174.479342835  
8 -174.479887351  
9 -174.481871480  
10 -174.483565890  
11 -174.483666151  
12 -174.483737366  
13 -174.483772588  
14 -174.483773025  
15 -174.483773188  
16 -174.483773188  
17 -174.483773188  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 25.18785 0.84017623952
b 3.70024 0.12342672076
c 3.46489 0.11557628978

Partial Charges

Atom Symbol Charge
1 C -0.445788  
2 C -0.240826  
3 C -0.126604  
4 N -0.715373  
5 H 0.293718  
6 H 0.289926  
7 H 0.136334  
8 H 0.107907  
9 H 0.123787  
10 H 0.149144  
11 H 0.140224  
12 H 0.142827  
13 H 0.144725  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 128.7873 2.7748
2 A 232.3759 7.8549
3 A 259.8404 11.9779
4 A 293.7808 31.4935
5 A 454.1946 8.2211
6 A 768.3342 3.4597
7 A 863.9145 85.0683
8 A 881.8836 6.6659
9 A 930.3302 64.4228
10 A 1038.9538 1.9815
11 A 1063.3494 0.7904
12 A 1095.8714 7.7097
13 A 1174.7908 6.9606
14 A 1255.3675 0.3758
15 A 1311.2841 3.3543
16 A 1346.7342 4.0613
17 A 1377.0073 1.1738
18 A 1441.3591 0.3854
19 A 1454.5909 11.3812
20 A 1520.8082 0.7885
21 A 1530.7190 5.8887
22 A 1534.7249 2.3030
23 A 1549.4470 2.4444
24 A 1697.2711 25.9073
25 A 2938.3257 92.2444
26 A 3023.0926 22.3849
27 A 3042.3744 26.5878
28 A 3056.4888 44.1846
29 A 3079.4859 12.4917
30 A 3107.6722 71.7936
31 A 3114.4337 40.3044
32 A 3455.8903 3.4226
33 A 3540.9510 1.3288
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR