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 |
3765 |
3604 |
0.00 |
|
|
|
2 |
Ag |
3619 |
3465 |
0.00 |
|
|
|
3 |
Ag |
1840 |
1761 |
0.00 |
|
|
|
4 |
Ag |
1599 |
1530 |
0.00 |
|
|
|
5 |
Ag |
1425 |
1364 |
0.00 |
|
|
|
6 |
Ag |
1079 |
1033 |
0.00 |
|
|
|
7 |
Ag |
769 |
736 |
0.00 |
|
|
|
8 |
Ag |
519 |
497 |
0.00 |
|
|
|
9 |
Ag |
399 |
382 |
0.00 |
|
|
|
10 |
Au |
672 |
643 |
0.03 |
|
|
|
11 |
Au |
463 |
443 |
153.49 |
|
|
|
12 |
Au |
334 |
320 |
403.90 |
|
|
|
13 |
Au |
90 |
86 |
1.79 |
|
|
|
14 |
Bg |
817 |
782 |
0.00 |
|
|
|
15 |
Bg |
656 |
628 |
0.00 |
|
|
|
16 |
Bg |
333 |
319 |
0.00 |
|
|
|
17 |
Bu |
3766 |
3605 |
185.01 |
|
|
|
18 |
Bu |
3620 |
3465 |
147.09 |
|
|
|
19 |
Bu |
1813 |
1735 |
738.06 |
|
|
|
20 |
Bu |
1587 |
1519 |
325.43 |
|
|
|
21 |
Bu |
1307 |
1251 |
126.30 |
|
|
|
22 |
Bu |
1065 |
1020 |
19.21 |
|
|
|
23 |
Bu |
553 |
529 |
19.78 |
|
|
|
24 |
Bu |
286 |
273 |
39.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16186.7 cm
-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 15493.9 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 |
C |
-0.241 |
|
|
|
2 |
C |
-0.241 |
|
|
|
3 |
O |
-0.137 |
|
|
|
4 |
O |
-0.137 |
|
|
|
5 |
N |
-0.342 |
|
|
|
6 |
N |
-0.342 |
|
|
|
7 |
H |
0.345 |
|
|
|
8 |
H |
0.375 |
|
|
|
9 |
H |
0.345 |
|
|
|
10 |
H |
0.375 |
|
|
|
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 |
-31.096 |
12.656 |
0.000 |
y |
12.656 |
-30.466 |
0.000 |
z |
0.000 |
0.000 |
-35.230 |
|
Traceless |
| x | y | z |
x |
1.752 |
12.656 |
0.000 |
y |
12.656 |
2.697 |
0.000 |
z |
0.000 |
0.000 |
-4.449 |
|
Polar |
3z2-r2 | -8.897 |
x2-y2 | -0.630 |
xy | 12.656 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.807 |
0.362 |
0.000 |
y |
0.362 |
6.398 |
0.000 |
z |
0.000 |
0.000 |
3.312 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |