Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
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 |
3108 |
2988 |
0.00 |
|
|
|
2 |
Ag |
2977 |
2863 |
0.00 |
|
|
|
3 |
Ag |
1713 |
1648 |
0.00 |
|
|
|
4 |
Ag |
1500 |
1442 |
0.00 |
|
|
|
5 |
Ag |
1395 |
1342 |
0.00 |
|
|
|
6 |
Ag |
1289 |
1239 |
0.00 |
|
|
|
7 |
Ag |
690 |
664 |
0.00 |
|
|
|
8 |
Ag |
222 |
214 |
0.00 |
|
|
|
9 |
Ag |
180 |
173 |
0.00 |
|
|
|
10 |
Au |
1124 |
1081 |
87.74 |
|
|
|
11 |
Au |
1024 |
985 |
95.16 |
|
|
|
12 |
Au |
191 |
184 |
10.93 |
|
|
|
13 |
Au |
77 |
74 |
2.15 |
|
|
|
14 |
Bg |
1090 |
1048 |
0.00 |
|
|
|
15 |
Bg |
1015 |
976 |
0.00 |
|
|
|
16 |
Bg |
271 |
261 |
0.00 |
|
|
|
17 |
Bu |
3136 |
3016 |
1038.61 |
|
|
|
18 |
Bu |
3078 |
2959 |
2007.39 |
|
|
|
19 |
Bu |
1799 |
1730 |
831.99 |
|
|
|
20 |
Bu |
1464 |
1408 |
0.92 |
|
|
|
21 |
Bu |
1398 |
1344 |
54.35 |
|
|
|
22 |
Bu |
1290 |
1241 |
294.45 |
|
|
|
23 |
Bu |
732 |
704 |
39.24 |
|
|
|
24 |
Bu |
302 |
291 |
83.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15531.6 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 14935.2 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.822 |
|
|
|
2 |
C |
0.822 |
|
|
|
3 |
O |
-0.490 |
|
|
|
4 |
O |
-0.490 |
|
|
|
5 |
O |
-0.309 |
|
|
|
6 |
O |
-0.309 |
|
|
|
7 |
H |
-0.278 |
|
|
|
8 |
H |
-0.278 |
|
|
|
9 |
H |
0.255 |
|
|
|
10 |
H |
0.255 |
|
|
|
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 |
-30.768 |
-6.984 |
0.000 |
y |
-6.984 |
-37.471 |
0.000 |
z |
0.000 |
0.000 |
-34.058 |
|
Traceless |
| x | y | z |
x |
4.996 |
-6.984 |
0.000 |
y |
-6.984 |
-5.057 |
0.000 |
z |
0.000 |
0.000 |
0.061 |
|
Polar |
3z2-r2 | 0.122 |
x2-y2 | 6.702 |
xy | -6.984 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.589 |
-0.552 |
0.000 |
y |
-0.552 |
7.782 |
0.000 |
z |
0.000 |
0.000 |
4.340 |
<r2> (average value of r
2) Å
2
<r2> |
180.142 |
(<r2>)1/2 |
13.422 |