Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3822 |
3638 |
69.57 |
|
|
|
2 |
A' |
3220 |
3065 |
2.80 |
|
|
|
3 |
A' |
3093 |
2944 |
1.30 |
|
|
|
4 |
A' |
1860 |
1771 |
369.62 |
|
|
|
5 |
A' |
1477 |
1406 |
16.01 |
|
|
|
6 |
A' |
1426 |
1357 |
97.40 |
|
|
|
7 |
A' |
1352 |
1287 |
43.46 |
|
|
|
8 |
A' |
1224 |
1165 |
205.49 |
|
|
|
9 |
A' |
1009 |
960 |
50.26 |
|
|
|
10 |
A' |
884 |
842 |
2.97 |
|
|
|
11 |
A' |
588 |
560 |
43.18 |
|
|
|
12 |
A' |
424 |
404 |
4.85 |
|
|
|
13 |
A" |
3170 |
3017 |
2.15 |
|
|
|
14 |
A" |
1484 |
1413 |
12.09 |
|
|
|
15 |
A" |
1070 |
1018 |
8.89 |
|
|
|
16 |
A" |
678 |
645 |
109.10 |
|
|
|
17 |
A" |
551 |
524 |
27.20 |
|
|
|
18 |
A" |
69 |
66 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13700.8 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 13040.4 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.500 |
|
|
|
2 |
C |
0.395 |
|
|
|
3 |
O |
-0.451 |
|
|
|
4 |
H |
0.204 |
|
|
|
5 |
H |
0.204 |
|
|
|
6 |
H |
0.204 |
|
|
|
7 |
O |
-0.427 |
|
|
|
8 |
H |
0.372 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.329 |
-1.777 |
0.000 |
1.807 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.148 |
-4.016 |
0.000 |
y |
-4.016 |
-27.564 |
0.000 |
z |
0.000 |
0.000 |
-23.251 |
|
Traceless |
| x | y | z |
x |
5.259 |
-4.016 |
0.000 |
y |
-4.016 |
-5.864 |
0.000 |
z |
0.000 |
0.000 |
0.605 |
|
Polar |
3z2-r2 | 1.211 |
x2-y2 | 7.416 |
xy | -4.016 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
70.902 |
(<r2>)1/2 |
8.420 |