Vibrational Frequencies calculated at B3LYP/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3839 |
3689 |
0.00 |
|
|
|
2 |
Ag |
2993 |
2876 |
0.00 |
|
|
|
3 |
Ag |
1542 |
1481 |
0.00 |
|
|
|
4 |
Ag |
1498 |
1439 |
0.00 |
|
|
|
5 |
Ag |
1296 |
1245 |
0.00 |
|
|
|
6 |
Ag |
1095 |
1053 |
0.00 |
|
|
|
7 |
Ag |
991 |
952 |
0.00 |
|
|
|
8 |
Ag |
480 |
462 |
0.00 |
|
|
|
9 |
Au |
3047 |
2927 |
129.66 |
|
|
|
10 |
Au |
1231 |
1183 |
2.01 |
|
|
|
11 |
Au |
841 |
808 |
2.91 |
|
|
|
12 |
Au |
245 |
235 |
247.44 |
|
|
|
13 |
Au |
128 |
123 |
24.54 |
|
|
|
14 |
Bg |
3019 |
2901 |
0.00 |
|
|
|
15 |
Bg |
1309 |
1258 |
0.00 |
|
|
|
16 |
Bg |
1171 |
1126 |
0.00 |
|
|
|
17 |
Bg |
236 |
227 |
0.00 |
|
|
|
18 |
Bu |
3840 |
3690 |
39.41 |
|
|
|
19 |
Bu |
2999 |
2881 |
114.75 |
|
|
|
20 |
Bu |
1552 |
1492 |
7.04 |
|
|
|
21 |
Bu |
1421 |
1365 |
11.56 |
|
|
|
22 |
Bu |
1196 |
1150 |
98.43 |
|
|
|
23 |
Bu |
1084 |
1041 |
222.60 |
|
|
|
24 |
Bu |
293 |
282 |
20.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18673.4 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 17941.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.048 |
|
|
|
2 |
C |
0.048 |
|
|
|
3 |
O |
-0.545 |
|
|
|
4 |
O |
-0.545 |
|
|
|
5 |
H |
0.310 |
|
|
|
6 |
H |
0.310 |
|
|
|
7 |
H |
0.093 |
|
|
|
8 |
H |
0.093 |
|
|
|
9 |
H |
0.093 |
|
|
|
10 |
H |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.514 |
-0.441 |
0.000 |
y |
-0.441 |
5.005 |
0.000 |
z |
0.000 |
0.000 |
3.758 |
<r2> (average value of r
2) Å
2
<r2> |
95.408 |
(<r2>)1/2 |
9.768 |