WebMO Job Summary

385329: C2H6O2 1,2-ethanediol gAg, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C2H6O2
Symmetry CI
Basis 6-311+G(2d,p)
RB3LYP Energy -230.336111989 Hartree
ZPE 0.084817 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -230.245915 Hartree
Enthalpy -230.244971 Hartree
Free Energy -230.278926 Hartree
Cv 17.297 cal/mol-K
Entropy 71.465 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (386912)
CPU time 528.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -230.330819795  
1 -230.335656818  
2 -230.336001664  
3 -230.336047778  
4 -230.336098772  
5 -230.336110290  
6 -230.336111989  
7 -230.336111989  
8 -230.336111989  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 29.54778 0.98560785008
b 3.87180 0.12914934638
c 3.64213 0.12148837980

Partial Charges

Atom Symbol Charge
1 C -0.042686  
2 C -0.042686  
3 O -0.429260  
4 H 0.257781  
5 H 0.099100  
6 H 0.115066  
7 O -0.429260  
8 H 0.257781  
9 H 0.115066  
10 H 0.099100  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 132.6023 14.1842
2 AU 254.8999 132.3135
3 AG 277.5081 0.0000
4 AU 299.8431 141.4065
5 AG 467.9563 0.0000
6 AU 797.7848 5.3903
7 AG 1012.6566 0.0000
8 AU 1050.2079 224.4333
9 AG 1064.0756 0.0000
10 AG 1077.8127 0.0000
11 AU 1135.2026 45.4647
12 AG 1308.4550 0.0000
13 AU 1333.3625 1.8748
14 AG 1368.0462 0.0000
15 AU 1403.3842 59.1673
16 AG 1424.1159 0.0000
17 AG 1499.9500 0.0000
18 AU 1514.5357 2.3811
19 AG 3006.2899 0.0000
20 AU 3016.3071 93.5404
21 AG 3051.9018 0.0000
22 AU 3078.7117 61.8008
23 AU 3826.7744 59.4679
24 AG 3828.1785 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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