Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVTZ
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 |
2844 |
2812 |
0.00 |
313.27 |
0.24 |
0.38 |
2 |
Ag |
1727 |
1708 |
0.00 |
66.16 |
0.51 |
0.67 |
3 |
Ag |
1329 |
1314 |
0.00 |
9.71 |
0.31 |
0.48 |
4 |
Ag |
1027 |
1015 |
0.00 |
10.68 |
0.72 |
0.84 |
5 |
Ag |
532 |
526 |
0.00 |
4.60 |
0.19 |
0.32 |
6 |
Au |
769 |
760 |
2.50 |
0.00 |
0.00 |
0.00 |
7 |
Au |
108 |
107 |
29.65 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
1035 |
1023 |
0.00 |
5.03 |
0.75 |
0.86 |
9 |
Bu |
2838 |
2806 |
152.64 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1736 |
1716 |
177.65 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1286 |
1271 |
4.17 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
322 |
318 |
45.08 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 7775.5 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 7688.5 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.044 |
|
|
|
2 |
C |
0.044 |
|
|
|
3 |
H |
0.398 |
|
|
|
4 |
H |
0.398 |
|
|
|
5 |
O |
-0.442 |
|
|
|
6 |
O |
-0.442 |
|
|
|
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 |
-21.592 |
-3.264 |
0.000 |
y |
-3.264 |
-30.546 |
0.000 |
z |
0.000 |
0.000 |
-21.529 |
|
Traceless |
| x | y | z |
x |
4.446 |
-3.264 |
0.000 |
y |
-3.264 |
-8.986 |
0.000 |
z |
0.000 |
0.000 |
4.540 |
|
Polar |
3z2-r2 | 9.080 |
x2-y2 | 8.954 |
xy | -3.264 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.396 |
0.520 |
0.000 |
y |
0.520 |
6.433 |
0.000 |
z |
0.000 |
0.000 |
3.203 |
<r2> (average value of r
2) Å
2
<r2> |
75.906 |
(<r2>)1/2 |
8.712 |