Vibrational Frequencies calculated at B1B95/CEP-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 |
3249 |
3111 |
0.00 |
|
|
|
2 |
Ag |
3097 |
2965 |
0.00 |
|
|
|
3 |
Ag |
1540 |
1475 |
0.00 |
|
|
|
4 |
Ag |
1472 |
1410 |
0.00 |
|
|
|
5 |
Ag |
1430 |
1369 |
0.00 |
|
|
|
6 |
Ag |
1407 |
1347 |
0.00 |
|
|
|
7 |
Ag |
1103 |
1056 |
0.00 |
|
|
|
8 |
Ag |
777 |
744 |
0.00 |
|
|
|
9 |
Ag |
604 |
578 |
0.00 |
|
|
|
10 |
Ag |
396 |
379 |
0.00 |
|
|
|
11 |
Au |
3190 |
3055 |
29.11 |
|
|
|
12 |
Au |
1476 |
1414 |
40.95 |
|
|
|
13 |
Au |
1144 |
1096 |
1.13 |
|
|
|
14 |
Au |
331 |
317 |
1.17 |
|
|
|
15 |
Au |
185 |
177 |
20.32 |
|
|
|
16 |
Au |
128 |
123 |
3.77 |
|
|
|
17 |
Bg |
3189 |
3054 |
0.00 |
|
|
|
18 |
Bg |
1474 |
1412 |
0.00 |
|
|
|
19 |
Bg |
1121 |
1074 |
0.00 |
|
|
|
20 |
Bg |
511 |
489 |
0.00 |
|
|
|
21 |
Bg |
156 |
150 |
0.00 |
|
|
|
22 |
Bu |
3249 |
3111 |
5.18 |
|
|
|
23 |
Bu |
3096 |
2965 |
12.72 |
|
|
|
24 |
Bu |
1486 |
1423 |
6.63 |
|
|
|
25 |
Bu |
1449 |
1387 |
19.52 |
|
|
|
26 |
Bu |
1319 |
1263 |
235.37 |
|
|
|
27 |
Bu |
1163 |
1113 |
37.65 |
|
|
|
28 |
Bu |
965 |
924 |
43.53 |
|
|
|
29 |
Bu |
517 |
495 |
34.85 |
|
|
|
30 |
Bu |
293 |
280 |
25.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20758.6 cm
-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 19876.4 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.070 |
|
|
|
2 |
N |
0.070 |
|
|
|
3 |
O |
-0.246 |
|
|
|
4 |
O |
-0.246 |
|
|
|
5 |
C |
-0.489 |
|
|
|
6 |
C |
-0.489 |
|
|
|
7 |
H |
0.230 |
|
|
|
8 |
H |
0.218 |
|
|
|
9 |
H |
0.218 |
|
|
|
10 |
H |
0.230 |
|
|
|
11 |
H |
0.218 |
|
|
|
12 |
H |
0.218 |
|
|
|
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 |
-37.576 |
11.800 |
0.000 |
y |
11.800 |
-35.635 |
0.000 |
z |
0.000 |
0.000 |
-34.268 |
|
Traceless |
| x | y | z |
x |
-2.625 |
11.800 |
0.000 |
y |
11.800 |
0.287 |
0.000 |
z |
0.000 |
0.000 |
2.337 |
|
Polar |
3z2-r2 | 4.675 |
x2-y2 | -1.941 |
xy | 11.800 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.826 |
-1.299 |
0.000 |
y |
-1.299 |
9.012 |
0.000 |
z |
0.000 |
0.000 |
3.865 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |