Vibrational Frequencies calculated at B3PW91/cc-pVTZ
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 |
3736 |
3592 |
0.00 |
|
|
|
2 |
Ag |
3589 |
3451 |
0.00 |
|
|
|
3 |
Ag |
1811 |
1741 |
0.00 |
|
|
|
4 |
Ag |
1587 |
1526 |
0.00 |
|
|
|
5 |
Ag |
1416 |
1361 |
0.00 |
|
|
|
6 |
Ag |
1103 |
1060 |
0.00 |
|
|
|
7 |
Ag |
770 |
740 |
0.00 |
|
|
|
8 |
Ag |
529 |
509 |
0.00 |
|
|
|
9 |
Ag |
394 |
379 |
0.00 |
|
|
|
10 |
Au |
685 |
659 |
0.57 |
|
|
|
11 |
Au |
489 |
470 |
173.32 |
|
|
|
12 |
Au |
351 |
337 |
236.49 |
|
|
|
13 |
Au |
96 |
93 |
6.05 |
|
|
|
14 |
Bg |
838 |
806 |
0.00 |
|
|
|
15 |
Bg |
668 |
642 |
0.00 |
|
|
|
16 |
Bg |
374 |
359 |
0.00 |
|
|
|
17 |
Bu |
3737 |
3593 |
172.49 |
|
|
|
18 |
Bu |
3590 |
3452 |
113.41 |
|
|
|
19 |
Bu |
1787 |
1718 |
644.39 |
|
|
|
20 |
Bu |
1583 |
1522 |
320.18 |
|
|
|
21 |
Bu |
1317 |
1267 |
119.14 |
|
|
|
22 |
Bu |
1092 |
1050 |
7.95 |
|
|
|
23 |
Bu |
575 |
553 |
24.20 |
|
|
|
24 |
Bu |
273 |
262 |
40.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16193.3 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15571.5 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.196 |
|
|
|
2 |
C |
0.196 |
|
|
|
3 |
O |
-0.345 |
|
|
|
4 |
O |
-0.345 |
|
|
|
5 |
N |
-0.189 |
|
|
|
6 |
N |
-0.189 |
|
|
|
7 |
H |
0.161 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.161 |
|
|
|
10 |
H |
0.177 |
|
|
|
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 |
-30.080 |
-11.818 |
0.000 |
y |
-11.818 |
-32.732 |
0.000 |
z |
0.000 |
0.000 |
-35.031 |
|
Traceless |
| x | y | z |
x |
3.801 |
-11.818 |
0.000 |
y |
-11.818 |
-0.176 |
0.000 |
z |
0.000 |
0.000 |
-3.625 |
|
Polar |
3z2-r2 | -7.250 |
x2-y2 | 2.652 |
xy | -11.818 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
143.672 |
(<r2>)1/2 |
11.986 |