Vibrational Frequencies calculated at B3PW91/6-31G*
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 |
3082 |
2948 |
0.00 |
|
|
|
2 |
Ag |
2383 |
2280 |
0.00 |
|
|
|
3 |
Ag |
1491 |
1427 |
0.00 |
|
|
|
4 |
Ag |
1400 |
1339 |
0.00 |
|
|
|
5 |
Ag |
1042 |
997 |
0.00 |
|
|
|
6 |
Ag |
981 |
939 |
0.00 |
|
|
|
7 |
Ag |
519 |
496 |
0.00 |
|
|
|
8 |
Ag |
225 |
215 |
0.00 |
|
|
|
9 |
Au |
3143 |
3007 |
0.44 |
|
|
|
10 |
Au |
1223 |
1170 |
0.19 |
|
|
|
11 |
Au |
778 |
744 |
4.61 |
|
|
|
12 |
Au |
411 |
393 |
0.10 |
|
|
|
13 |
Au |
81 |
77 |
20.84 |
|
|
|
14 |
Bg |
3124 |
2989 |
0.00 |
|
|
|
15 |
Bg |
1327 |
1270 |
0.00 |
|
|
|
16 |
Bg |
1045 |
1000 |
0.00 |
|
|
|
17 |
Bg |
370 |
354 |
0.00 |
|
|
|
18 |
Bu |
3091 |
2957 |
2.71 |
|
|
|
19 |
Bu |
2385 |
2282 |
9.85 |
|
|
|
20 |
Bu |
1497 |
1432 |
16.09 |
|
|
|
21 |
Bu |
1304 |
1247 |
1.57 |
|
|
|
22 |
Bu |
949 |
908 |
4.60 |
|
|
|
23 |
Bu |
532 |
509 |
1.45 |
|
|
|
24 |
Bu |
132 |
126 |
22.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16256.7 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15552.8 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.403 |
|
|
-0.138 |
2 |
C |
-0.403 |
|
|
-0.104 |
3 |
C |
0.374 |
|
|
0.302 |
4 |
C |
0.374 |
|
|
0.292 |
5 |
N |
-0.469 |
|
|
-0.411 |
6 |
N |
-0.469 |
|
|
-0.413 |
7 |
H |
0.249 |
|
|
0.122 |
8 |
H |
0.249 |
|
|
0.122 |
9 |
H |
0.249 |
|
|
0.114 |
10 |
H |
0.249 |
|
|
0.114 |
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 |
-0.001 |
-0.004 |
0.000 |
0.004 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.545 |
12.945 |
0.000 |
y |
12.945 |
-39.141 |
0.000 |
z |
0.000 |
0.000 |
-32.348 |
|
Traceless |
| x | y | z |
x |
-16.800 |
12.945 |
0.000 |
y |
12.945 |
3.306 |
0.000 |
z |
0.000 |
0.000 |
13.495 |
|
Polar |
3z2-r2 | 26.989 |
x2-y2 | -13.404 |
xy | 12.945 |
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> |
209.894 |
(<r2>)1/2 |
14.488 |