Vibrational Frequencies calculated at mPW1PW91/daug-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 |
A |
3261 |
3261 |
12.28 |
|
|
|
2 |
A |
3159 |
3159 |
15.15 |
|
|
|
3 |
A |
3125 |
3125 |
26.86 |
|
|
|
4 |
A |
3119 |
3119 |
30.79 |
|
|
|
5 |
A |
3049 |
3049 |
26.29 |
|
|
|
6 |
A |
3031 |
3031 |
18.29 |
|
|
|
7 |
A |
2963 |
2963 |
28.14 |
|
|
|
8 |
A |
1503 |
1503 |
4.09 |
|
|
|
9 |
A |
1496 |
1496 |
7.24 |
|
|
|
10 |
A |
1466 |
1466 |
3.23 |
|
|
|
11 |
A |
1464 |
1464 |
2.23 |
|
|
|
12 |
A |
1408 |
1408 |
3.05 |
|
|
|
13 |
A |
1364 |
1364 |
1.91 |
|
|
|
14 |
A |
1271 |
1271 |
0.09 |
|
|
|
15 |
A |
1175 |
1175 |
0.14 |
|
|
|
16 |
A |
1103 |
1103 |
0.25 |
|
|
|
17 |
A |
1051 |
1051 |
1.08 |
|
|
|
18 |
A |
927 |
927 |
1.60 |
|
|
|
19 |
A |
891 |
891 |
0.18 |
|
|
|
20 |
A |
757 |
757 |
0.90 |
|
|
|
21 |
A |
485 |
485 |
50.47 |
|
|
|
22 |
A |
370 |
370 |
1.80 |
|
|
|
23 |
A |
242 |
242 |
0.02 |
|
|
|
24 |
A |
88 |
88 |
0.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19382.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19382.8 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 mPW1PW91/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.880 |
|
|
|
2 |
C |
0.323 |
|
|
|
3 |
C |
-0.832 |
|
|
|
4 |
H |
0.285 |
|
|
|
5 |
H |
0.290 |
|
|
|
6 |
H |
0.286 |
|
|
|
7 |
H |
0.221 |
|
|
|
8 |
H |
0.332 |
|
|
|
9 |
H |
0.386 |
|
|
|
10 |
H |
0.589 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.209 |
0.245 |
0.103 |
0.338 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.258 |
0.152 |
-0.074 |
y |
0.152 |
-20.606 |
-0.402 |
z |
-0.074 |
-0.402 |
-21.629 |
|
Traceless |
| x | y | z |
x |
-0.141 |
0.152 |
-0.074 |
y |
0.152 |
0.838 |
-0.402 |
z |
-0.074 |
-0.402 |
-0.697 |
|
Polar |
3z2-r2 | -1.395 |
x2-y2 | -0.652 |
xy | 0.152 |
xz | -0.074 |
yz | -0.402 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.660 |
-0.119 |
-0.043 |
y |
-0.119 |
5.893 |
0.052 |
z |
-0.043 |
0.052 |
5.416 |
<r2> (average value of r
2) Å
2
<r2> |
59.036 |
(<r2>)1/2 |
7.683 |