Vibrational Frequencies calculated at mPW1PW91/3-21G*
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 |
2360 |
2241 |
0.00 |
|
|
|
2 |
Ag |
1604 |
1524 |
0.00 |
|
|
|
3 |
Ag |
642 |
610 |
0.00 |
|
|
|
4 |
Ag |
562 |
534 |
0.00 |
|
|
|
5 |
Ag |
133 |
127 |
0.00 |
|
|
|
6 |
Au |
597 |
567 |
0.00 |
|
|
|
7 |
Au |
85 |
81 |
0.00 |
|
|
|
8 |
B1g |
505 |
480 |
0.00 |
|
|
|
9 |
B1u |
2383 |
2263 |
6.31 |
|
|
|
10 |
B1u |
1007 |
957 |
11.25 |
|
|
|
11 |
B1u |
644 |
612 |
0.90 |
|
|
|
12 |
B1u |
171 |
162 |
8.08 |
|
|
|
13 |
B2g |
934 |
887 |
0.00 |
|
|
|
14 |
B2g |
314 |
298 |
0.00 |
|
|
|
15 |
B2u |
2367 |
2248 |
37.55 |
|
|
|
16 |
B2u |
1183 |
1123 |
31.60 |
|
|
|
17 |
B2u |
504 |
479 |
0.41 |
|
|
|
18 |
B2u |
113 |
107 |
2.82 |
|
|
|
19 |
B3g |
2362 |
2242 |
0.00 |
|
|
|
20 |
B3g |
1322 |
1255 |
0.00 |
|
|
|
21 |
B3g |
577 |
548 |
0.00 |
|
|
|
22 |
B3g |
301 |
286 |
0.00 |
|
|
|
23 |
B3u |
742 |
704 |
0.85 |
|
|
|
24 |
B3u |
168 |
160 |
17.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10790.1 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 10246.3 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.124 |
|
|
|
2 |
C |
0.124 |
|
|
|
3 |
C |
0.371 |
|
|
|
4 |
C |
0.371 |
|
|
|
5 |
C |
0.371 |
|
|
|
6 |
C |
0.371 |
|
|
|
7 |
N |
-0.433 |
|
|
|
8 |
N |
-0.433 |
|
|
|
9 |
N |
-0.433 |
|
|
|
10 |
N |
-0.433 |
|
|
|
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 |
-52.810 |
0.000 |
0.000 |
y |
0.000 |
-72.681 |
0.000 |
z |
0.000 |
0.000 |
-64.111 |
|
Traceless |
| x | y | z |
x |
15.586 |
0.000 |
0.000 |
y |
0.000 |
-14.220 |
0.000 |
z |
0.000 |
0.000 |
-1.366 |
|
Polar |
3z2-r2 | -2.732 |
x2-y2 | 19.871 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.704 |
0.000 |
0.000 |
y |
0.000 |
13.808 |
0.000 |
z |
0.000 |
0.000 |
14.588 |
<r2> (average value of r
2) Å
2
<r2> |
379.667 |
(<r2>)1/2 |
19.485 |