Vibrational Frequencies calculated at PBEPBEultrafine/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3067 |
3067 |
6.73 |
|
|
|
2 |
A |
3054 |
3054 |
20.06 |
|
|
|
3 |
A |
3043 |
3043 |
17.06 |
|
|
|
4 |
A |
2999 |
2999 |
20.27 |
|
|
|
5 |
A |
2986 |
2986 |
5.34 |
|
|
|
6 |
A |
2968 |
2968 |
39.91 |
|
|
|
7 |
A |
1801 |
1801 |
371.40 |
|
|
|
8 |
A |
1471 |
1471 |
0.88 |
|
|
|
9 |
A |
1446 |
1446 |
6.47 |
|
|
|
10 |
A |
1411 |
1411 |
8.66 |
|
|
|
11 |
A |
1342 |
1342 |
13.03 |
|
|
|
12 |
A |
1295 |
1295 |
0.72 |
|
|
|
13 |
A |
1255 |
1255 |
6.11 |
|
|
|
14 |
A |
1217 |
1217 |
5.02 |
|
|
|
15 |
A |
1177 |
1177 |
9.15 |
|
|
|
16 |
A |
1154 |
1154 |
2.37 |
|
|
|
17 |
A |
1117 |
1117 |
184.96 |
|
|
|
18 |
A |
1055 |
1055 |
11.10 |
|
|
|
19 |
A |
1023 |
1023 |
58.13 |
|
|
|
20 |
A |
982 |
982 |
33.92 |
|
|
|
21 |
A |
919 |
919 |
4.12 |
|
|
|
22 |
A |
865 |
865 |
7.18 |
|
|
|
23 |
A |
845 |
845 |
23.84 |
|
|
|
24 |
A |
782 |
782 |
3.53 |
|
|
|
25 |
A |
663 |
663 |
2.89 |
|
|
|
26 |
A |
617 |
617 |
4.15 |
|
|
|
27 |
A |
514 |
514 |
2.16 |
|
|
|
28 |
A |
473 |
473 |
2.30 |
|
|
|
29 |
A |
199 |
199 |
1.46 |
|
|
|
30 |
A |
144 |
144 |
1.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20941.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20941.7 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.162 |
|
|
|
2 |
C |
-0.114 |
|
|
|
3 |
C |
-0.144 |
|
|
|
4 |
C |
-0.005 |
|
|
|
5 |
O |
-0.161 |
|
|
|
6 |
O |
-0.245 |
|
|
|
7 |
H |
0.085 |
|
|
|
8 |
H |
0.089 |
|
|
|
9 |
H |
0.083 |
|
|
|
10 |
H |
0.074 |
|
|
|
11 |
H |
0.090 |
|
|
|
12 |
H |
0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.227 |
1.450 |
0.373 |
4.484 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.745 |
1.693 |
0.250 |
y |
1.693 |
-35.450 |
-0.084 |
z |
0.250 |
-0.084 |
-33.830 |
|
Traceless |
| x | y | z |
x |
-6.104 |
1.693 |
0.250 |
y |
1.693 |
1.837 |
-0.084 |
z |
0.250 |
-0.084 |
4.267 |
|
Polar |
3z2-r2 | 8.534 |
x2-y2 | -5.295 |
xy | 1.693 |
xz | 0.250 |
yz | -0.084 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.401 |
0.399 |
-0.083 |
y |
0.399 |
7.781 |
0.023 |
z |
-0.083 |
0.023 |
6.286 |
<r2> (average value of r
2) Å
2
<r2> |
141.186 |
(<r2>)1/2 |
11.882 |