Vibrational Frequencies calculated at PBEPBE/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3077 |
3035 |
9.94 |
|
|
|
2 |
A1 |
2856 |
2817 |
191.99 |
|
|
|
3 |
A1 |
1470 |
1450 |
7.10 |
|
|
|
4 |
A1 |
1201 |
1185 |
18.37 |
|
|
|
5 |
A1 |
960 |
947 |
75.20 |
|
|
|
6 |
A1 |
730 |
720 |
0.60 |
|
|
|
7 |
A1 |
462 |
456 |
16.23 |
|
|
|
8 |
A2 |
1351 |
1333 |
0.00 |
|
|
|
9 |
A2 |
1205 |
1189 |
0.00 |
|
|
|
10 |
A2 |
884 |
872 |
0.00 |
|
|
|
11 |
E |
3073 |
3031 |
33.43 |
|
|
|
11 |
E |
3073 |
3031 |
33.42 |
|
|
|
12 |
E |
2839 |
2800 |
26.09 |
|
|
|
12 |
E |
2839 |
2800 |
26.10 |
|
|
|
13 |
E |
1454 |
1434 |
2.49 |
|
|
|
13 |
E |
1454 |
1434 |
2.49 |
|
|
|
14 |
E |
1401 |
1382 |
28.76 |
|
|
|
14 |
E |
1401 |
1382 |
28.76 |
|
|
|
15 |
E |
1290 |
1272 |
0.35 |
|
|
|
15 |
E |
1290 |
1272 |
0.35 |
|
|
|
16 |
E |
1145 |
1129 |
199.75 |
|
|
|
16 |
E |
1145 |
1129 |
199.75 |
|
|
|
17 |
E |
1051 |
1037 |
55.43 |
|
|
|
17 |
E |
1051 |
1037 |
55.44 |
|
|
|
18 |
E |
933 |
920 |
46.08 |
|
|
|
18 |
E |
933 |
920 |
46.07 |
|
|
|
19 |
E |
511 |
504 |
7.68 |
|
|
|
19 |
E |
511 |
504 |
7.68 |
|
|
|
20 |
E |
296 |
291 |
0.02 |
|
|
|
20 |
E |
296 |
291 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21089.5 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 20800.6 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.184 |
|
|
|
2 |
C |
0.184 |
|
|
|
3 |
C |
0.184 |
|
|
|
4 |
O |
-0.415 |
|
|
|
5 |
O |
-0.415 |
|
|
|
6 |
O |
-0.415 |
|
|
|
7 |
H |
0.138 |
|
|
|
8 |
H |
0.093 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.093 |
|
|
|
11 |
H |
0.138 |
|
|
|
12 |
H |
0.093 |
|
|
|
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 |
1.798 |
1.798 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.487 |
0.000 |
0.000 |
y |
0.000 |
-34.487 |
0.000 |
z |
0.000 |
0.000 |
-35.664 |
|
Traceless |
| x | y | z |
x |
0.588 |
0.000 |
0.000 |
y |
0.000 |
0.588 |
0.000 |
z |
0.000 |
0.000 |
-1.177 |
|
Polar |
3z2-r2 | -2.354 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.531 |
0.000 |
0.000 |
y |
0.000 |
6.531 |
0.000 |
z |
0.000 |
0.000 |
5.350 |
<r2> (average value of r
2) Å
2
<r2> |
127.586 |
(<r2>)1/2 |
11.295 |