Vibrational Frequencies calculated at PBE1PBE/6-311G**
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' |
3266 |
3133 |
0.49 |
|
|
|
2 |
A' |
3150 |
3022 |
15.84 |
|
|
|
3 |
A' |
3049 |
2925 |
12.71 |
|
|
|
4 |
A' |
3043 |
2919 |
24.41 |
|
|
|
5 |
A' |
1707 |
1638 |
2.82 |
|
|
|
6 |
A' |
1479 |
1419 |
11.62 |
|
|
|
7 |
A' |
1398 |
1341 |
2.73 |
|
|
|
8 |
A' |
1268 |
1216 |
1.66 |
|
|
|
9 |
A' |
1118 |
1072 |
5.91 |
|
|
|
10 |
A' |
943 |
904 |
3.84 |
|
|
|
11 |
A' |
800 |
768 |
17.55 |
|
|
|
12 |
A' |
407 |
390 |
8.66 |
|
|
|
13 |
A" |
3106 |
2980 |
18.55 |
|
|
|
14 |
A" |
1479 |
1419 |
9.47 |
|
|
|
15 |
A" |
1058 |
1015 |
1.60 |
|
|
|
16 |
A" |
829 |
795 |
2.04 |
|
|
|
17 |
A" |
617 |
592 |
67.48 |
|
|
|
18 |
A" |
198 |
190 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14455.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 13868.6 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.206 |
|
|
|
2 |
C |
-0.142 |
|
|
|
3 |
C |
-0.322 |
|
|
|
4 |
H |
0.130 |
|
|
|
5 |
H |
0.139 |
|
|
|
6 |
H |
0.134 |
|
|
|
7 |
H |
0.134 |
|
|
|
8 |
H |
0.134 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.568 |
0.471 |
0.000 |
0.738 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.061 |
1.178 |
0.000 |
y |
1.178 |
-18.409 |
0.000 |
z |
0.000 |
0.000 |
-20.906 |
|
Traceless |
| x | y | z |
x |
1.596 |
1.178 |
0.000 |
y |
1.178 |
1.074 |
0.000 |
z |
0.000 |
0.000 |
-2.671 |
|
Polar |
3z2-r2 | -5.341 |
x2-y2 | 0.348 |
xy | 1.178 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.847 |
0.486 |
0.000 |
y |
0.486 |
4.485 |
0.000 |
z |
0.000 |
0.000 |
3.339 |
<r2> (average value of r
2) Å
2
<r2> |
51.170 |
(<r2>)1/2 |
7.153 |