WebMO Job Summary

385327: C2H6O2 1,2-ethanediol aAa, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C2H6O2
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -230.33609648 Hartree
ZPE 0.084470 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -230.246020 Hartree
Enthalpy -230.245076 Hartree
Free Energy -230.279000 Hartree
Cv 17.457 cal/mol-K
Entropy 71.398 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (386910)
CPU time 243.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -230.336096233  
1 -230.336096480  
2 -230.336096480  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 30.55441 1.01918541260
b 3.98861 0.13304570857
c 3.69216 0.12315720097

Partial Charges

Atom Symbol Charge
1 C -0.038821  
2 C -0.038821  
3 O -0.445958  
4 H 0.267429  
5 H 0.108675  
6 H 0.108675  
7 O -0.445958  
8 H 0.267429  
9 H 0.108675  
10 H 0.108675  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 109.8089 49.5480
2 BG 184.5699 0.0000
3 AU 213.4822 220.8786
4 BU 295.1860 21.0311
5 AG 476.7428 0.0000
6 AU 833.6335 0.8255
7 AG 983.8832 0.0000
8 BU 1051.7847 225.3071
9 AG 1066.1781 0.0000
10 BG 1155.6202 0.0000
11 BU 1189.1392 85.5035
12 AU 1223.7910 1.4047
13 AG 1283.6034 0.0000
14 BG 1305.5101 0.0000
15 BU 1406.3604 8.8000
16 AG 1475.8375 0.0000
17 AG 1520.3945 0.0000
18 BU 1531.0748 5.6165
19 AG 2996.0271 0.0000
20 BU 3002.7950 103.3899
21 BG 3021.5377 0.0000
22 AU 3050.3507 81.3597
23 AG 3850.0951 0.0000
24 BU 3850.6352 80.3501
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON