Vibrational Frequencies calculated at PBEPBE/6-31+G**
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 |
2241 |
2216 |
0.00 |
|
|
|
2 |
Ag |
1514 |
1497 |
0.00 |
|
|
|
3 |
Ag |
594 |
588 |
0.00 |
|
|
|
4 |
Ag |
516 |
510 |
0.00 |
|
|
|
5 |
Ag |
113 |
112 |
0.00 |
|
|
|
6 |
Au |
458 |
453 |
0.00 |
|
|
|
7 |
Au |
71 |
71 |
0.00 |
|
|
|
8 |
B1g |
374 |
369 |
0.00 |
|
|
|
9 |
B1u |
2269 |
2243 |
9.02 |
|
|
|
10 |
B1u |
960 |
949 |
8.54 |
|
|
|
11 |
B1u |
575 |
568 |
0.78 |
|
|
|
12 |
B1u |
141 |
139 |
9.48 |
|
|
|
13 |
B2g |
707 |
699 |
0.00 |
|
|
|
14 |
B2g |
261 |
258 |
0.00 |
|
|
|
15 |
B2u |
2246 |
2220 |
38.05 |
|
|
|
16 |
B2u |
1147 |
1134 |
24.39 |
|
|
|
17 |
B2u |
417 |
412 |
0.04 |
|
|
|
18 |
B2u |
101 |
99 |
3.04 |
|
|
|
19 |
B3g |
2240 |
2215 |
0.00 |
|
|
|
20 |
B3g |
1269 |
1254 |
0.00 |
|
|
|
21 |
B3g |
501 |
496 |
0.00 |
|
|
|
22 |
B3g |
243 |
240 |
0.00 |
|
|
|
23 |
B3u |
580 |
574 |
1.68 |
|
|
|
24 |
B3u |
149 |
147 |
23.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9842.7 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 9730.5 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.316 |
|
|
|
2 |
C |
1.316 |
|
|
|
3 |
C |
-0.255 |
|
|
|
4 |
C |
-0.255 |
|
|
|
5 |
C |
-0.255 |
|
|
|
6 |
C |
-0.255 |
|
|
|
7 |
N |
-0.403 |
|
|
|
8 |
N |
-0.403 |
|
|
|
9 |
N |
-0.403 |
|
|
|
10 |
N |
-0.403 |
|
|
|
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 |
-53.178 |
0.000 |
0.000 |
y |
0.000 |
-73.718 |
0.000 |
z |
0.000 |
0.000 |
-65.867 |
|
Traceless |
| x | y | z |
x |
16.615 |
0.000 |
0.000 |
y |
0.000 |
-14.196 |
0.000 |
z |
0.000 |
0.000 |
-2.419 |
|
Polar |
3z2-r2 | -4.837 |
x2-y2 | 20.541 |
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 |
6.407 |
0.000 |
0.000 |
y |
0.000 |
18.217 |
0.000 |
z |
0.000 |
0.000 |
18.942 |
<r2> (average value of r
2) Å
2
<r2> |
388.603 |
(<r2>)1/2 |
19.713 |