WebMO Job Summary

126953: C4H5N 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 C4H5N
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -210.234831824 Hartree
ZPE 0.082055 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -210.148766 Hartree
Enthalpy -210.147821 Hartree
Free Energy -210.178535 Hartree
Cv 14.957 cal/mol-K
Entropy 64.641 cal/mol-K
Dipole Moment 1.8614 Debye
Server class (127750)
CPU time 338.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -210.222148886  
1 -210.234154794  
2 -210.234744121  
3 -210.234829082  
4 -210.234831824  
5 -210.234831824  
6 -210.234831824  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.17684 0.30610643314
b 9.05204 0.30194355323
c 4.55701 0.15200549175

Partial Charges

Atom Symbol Charge
1 N -0.198877  
2 C -0.088923  
3 C -0.098411  
4 C -0.098411  
5 C -0.088923  
6 H 0.094586  
7 H 0.076826  
8 H 0.076826  
9 H 0.094586  
10 H 0.230719  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 446.6607 74.4860
2 A2 627.9956 0.0000
3 B1 638.1026 0.1654
4 A2 680.6895 0.0000
5 B1 722.8944 169.4681
6 B1 824.1359 0.7216
7 A2 864.3993 0.0000
8 B2 882.9643 1.7081
9 A1 904.3683 0.3727
10 A1 1031.7009 32.5535
11 B2 1066.6720 27.7718
12 A1 1088.2124 8.6725
13 B2 1156.0019 1.8511
14 A1 1170.7348 1.9528
15 B2 1315.4711 0.8158
16 A1 1414.0532 3.9812
17 B2 1446.5744 7.5584
18 A1 1497.8667 9.2678
19 B2 1573.6971 2.1301
20 B2 3231.1546 2.7003
21 A1 3241.7042 2.7695
22 B2 3256.7762 2.1853
23 A1 3262.1812 0.0296
24 A1 3672.9475 67.7915
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE