Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
3159 |
3000 |
16.78 |
|
|
|
2 |
A' |
3083 |
2927 |
10.08 |
|
|
|
3 |
A' |
2993 |
2842 |
23.43 |
|
|
|
4 |
A' |
1565 |
1486 |
9.44 |
|
|
|
5 |
A' |
1484 |
1410 |
15.54 |
|
|
|
6 |
A' |
1459 |
1386 |
16.10 |
|
|
|
7 |
A' |
1373 |
1304 |
2.47 |
|
|
|
8 |
A' |
1123 |
1067 |
6.84 |
|
|
|
9 |
A' |
1031 |
980 |
16.97 |
|
|
|
10 |
A' |
872 |
828 |
0.19 |
|
|
|
11 |
A' |
396 |
376 |
6.06 |
|
|
|
12 |
A" |
3167 |
3008 |
15.90 |
|
|
|
13 |
A" |
3019 |
2867 |
6.03 |
|
|
|
14 |
A" |
1555 |
1477 |
6.33 |
|
|
|
15 |
A" |
1296 |
1231 |
1.47 |
|
|
|
16 |
A" |
914 |
868 |
0.34 |
|
|
|
17 |
A" |
256 |
243 |
11.48 |
|
|
|
18 |
A" |
295i |
280i |
44.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14225.4 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 13508.4 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.656 |
|
|
|
2 |
C |
-0.216 |
|
|
|
3 |
O |
-0.293 |
|
|
|
4 |
H |
0.209 |
|
|
|
5 |
H |
0.232 |
|
|
|
6 |
H |
0.232 |
|
|
|
7 |
H |
0.246 |
|
|
|
8 |
H |
0.246 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.870 |
0.757 |
0.000 |
2.017 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.933 |
0.054 |
0.000 |
y |
0.054 |
-18.235 |
0.000 |
z |
0.000 |
0.000 |
-17.761 |
|
Traceless |
| x | y | z |
x |
-3.935 |
0.054 |
0.000 |
y |
0.054 |
1.612 |
0.000 |
z |
0.000 |
0.000 |
2.323 |
|
Polar |
3z2-r2 | 4.646 |
x2-y2 | -3.698 |
xy | 0.054 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.746 |
0.071 |
0.000 |
y |
0.071 |
3.279 |
0.000 |
z |
0.000 |
0.000 |
3.453 |
<r2> (average value of r
2) Å
2
<r2> |
51.739 |
(<r2>)1/2 |
7.193 |