Vibrational Frequencies calculated at HF/TZVP
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 |
3953 |
3592 |
0.00 |
|
|
|
2 |
Ag |
3816 |
3467 |
0.00 |
|
|
|
3 |
Ag |
1971 |
1791 |
0.00 |
|
|
|
4 |
Ag |
1767 |
1605 |
0.00 |
|
|
|
5 |
Ag |
1550 |
1408 |
0.00 |
|
|
|
6 |
Ag |
1215 |
1104 |
0.00 |
|
|
|
7 |
Ag |
834 |
758 |
0.00 |
|
|
|
8 |
Ag |
579 |
526 |
0.00 |
|
|
|
9 |
Ag |
438 |
398 |
0.00 |
|
|
|
10 |
Au |
694 |
630 |
10.82 |
|
|
|
11 |
Au |
521 |
473 |
252.94 |
|
|
|
12 |
Au |
390 |
354 |
344.08 |
|
|
|
13 |
Au |
71 |
65 |
6.21 |
|
|
|
14 |
Bg |
918 |
834 |
0.00 |
|
|
|
15 |
Bg |
666 |
605 |
0.00 |
|
|
|
16 |
Bg |
401 |
365 |
0.00 |
|
|
|
17 |
Bu |
3954 |
3593 |
215.36 |
|
|
|
18 |
Bu |
3816 |
3467 |
176.51 |
|
|
|
19 |
Bu |
1928 |
1752 |
1009.61 |
|
|
|
20 |
Bu |
1754 |
1593 |
327.95 |
|
|
|
21 |
Bu |
1408 |
1279 |
296.24 |
|
|
|
22 |
Bu |
1194 |
1085 |
1.86 |
|
|
|
23 |
Bu |
642 |
583 |
41.46 |
|
|
|
24 |
Bu |
301 |
273 |
38.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17389.0 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 15799.6 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 HF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.308 |
|
|
|
2 |
C |
0.308 |
|
|
|
3 |
O |
-0.465 |
|
|
|
4 |
O |
-0.465 |
|
|
|
5 |
N |
-0.393 |
|
|
|
6 |
N |
-0.393 |
|
|
|
7 |
H |
0.262 |
|
|
|
8 |
H |
0.288 |
|
|
|
9 |
H |
0.262 |
|
|
|
10 |
H |
0.288 |
|
|
|
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 |
-33.318 |
12.387 |
0.000 |
y |
12.387 |
-31.835 |
0.000 |
z |
0.000 |
0.000 |
-35.508 |
|
Traceless |
| x | y | z |
x |
0.354 |
12.387 |
0.000 |
y |
12.387 |
2.578 |
0.000 |
z |
0.000 |
0.000 |
-2.932 |
|
Polar |
3z2-r2 | -5.863 |
x2-y2 | -1.483 |
xy | 12.387 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.379 |
0.096 |
0.000 |
y |
0.096 |
5.824 |
0.000 |
z |
0.000 |
0.000 |
3.601 |
<r2> (average value of r
2) Å
2
<r2> |
143.112 |
(<r2>)1/2 |
11.963 |