Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3178 |
3017 |
0.00 |
|
|
|
2 |
Ag |
3060 |
2905 |
0.00 |
|
|
|
3 |
Ag |
1553 |
1474 |
0.00 |
|
|
|
4 |
Ag |
1479 |
1404 |
0.00 |
|
|
|
5 |
Ag |
1292 |
1227 |
0.00 |
|
|
|
6 |
Ag |
1124 |
1067 |
0.00 |
|
|
|
7 |
Ag |
882 |
837 |
0.00 |
|
|
|
8 |
Ag |
493 |
468 |
0.00 |
|
|
|
9 |
Au |
3130 |
2972 |
95.00 |
|
|
|
10 |
Au |
1491 |
1416 |
9.96 |
|
|
|
11 |
Au |
1192 |
1132 |
1.36 |
|
|
|
12 |
Au |
210 |
199 |
3.60 |
|
|
|
13 |
Au |
18 |
17 |
11.10 |
|
|
|
14 |
Bg |
3130 |
2971 |
0.00 |
|
|
|
15 |
Bg |
1490 |
1415 |
0.00 |
|
|
|
16 |
Bg |
1198 |
1138 |
0.00 |
|
|
|
17 |
Bg |
268 |
255 |
0.00 |
|
|
|
18 |
Bu |
3178 |
3017 |
32.49 |
|
|
|
19 |
Bu |
3057 |
2902 |
94.62 |
|
|
|
20 |
Bu |
1545 |
1467 |
25.33 |
|
|
|
21 |
Bu |
1469 |
1394 |
7.87 |
|
|
|
22 |
Bu |
1191 |
1131 |
16.42 |
|
|
|
23 |
Bu |
1109 |
1052 |
107.05 |
|
|
|
24 |
Bu |
305 |
289 |
11.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18521.0 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 17582.0 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.286 |
|
|
|
2 |
O |
-0.286 |
|
|
|
3 |
C |
-0.219 |
|
|
|
4 |
C |
-0.219 |
|
|
|
5 |
H |
0.177 |
|
|
|
6 |
H |
0.164 |
|
|
|
7 |
H |
0.164 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.164 |
|
|
|
10 |
H |
0.164 |
|
|
|
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
Primitive |
| x | y | z |
x |
-25.206 |
1.703 |
0.000 |
y |
1.703 |
-18.393 |
0.000 |
z |
0.000 |
0.000 |
-24.905 |
|
Traceless |
| x | y | z |
x |
-3.557 |
1.703 |
0.000 |
y |
1.703 |
6.663 |
0.000 |
z |
0.000 |
0.000 |
-3.106 |
|
Polar |
3z2-r2 | -6.211 |
x2-y2 | -6.813 |
xy | 1.703 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.106 |
0.160 |
0.000 |
y |
0.160 |
6.315 |
0.000 |
z |
0.000 |
0.000 |
3.870 |
<r2> (average value of r
2) Å
2
<r2> |
90.705 |
(<r2>)1/2 |
9.524 |