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' |
3558 |
3379 |
1.22 |
90.51 |
0.31 |
0.47 |
2 |
A' |
3156 |
2997 |
26.09 |
71.14 |
0.51 |
0.67 |
3 |
A' |
3014 |
2862 |
49.09 |
112.99 |
0.07 |
0.14 |
4 |
A' |
1589 |
1509 |
4.82 |
25.79 |
0.74 |
0.85 |
5 |
A' |
1530 |
1453 |
1.85 |
9.64 |
0.64 |
0.78 |
6 |
A' |
1405 |
1334 |
22.92 |
6.67 |
0.75 |
0.86 |
7 |
A' |
1093 |
1038 |
13.27 |
6.68 |
0.52 |
0.68 |
8 |
A' |
1017 |
965 |
85.88 |
2.40 |
0.34 |
0.51 |
9 |
A" |
3056 |
2902 |
83.84 |
66.46 |
0.75 |
0.86 |
10 |
A" |
1572 |
1492 |
4.40 |
27.67 |
0.75 |
0.86 |
11 |
A" |
1163 |
1105 |
0.07 |
10.61 |
0.75 |
0.86 |
12 |
A" |
385 |
365 |
150.86 |
7.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11268.6 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 10700.6 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.391 |
|
|
|
2 |
O |
-0.570 |
|
|
|
3 |
H |
0.233 |
|
|
|
4 |
H |
0.190 |
|
|
|
5 |
H |
0.190 |
|
|
|
6 |
H |
0.349 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.567 |
1.081 |
0.000 |
1.904 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.434 |
-2.266 |
0.000 |
y |
-2.266 |
-12.848 |
0.000 |
z |
0.000 |
0.000 |
-13.441 |
|
Traceless |
| x | y | z |
x |
1.711 |
-2.266 |
0.000 |
y |
-2.266 |
-0.411 |
0.000 |
z |
0.000 |
0.000 |
-1.300 |
|
Polar |
3z2-r2 | -2.600 |
x2-y2 | 1.414 |
xy | -2.266 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.213 |
-0.207 |
0.000 |
y |
-0.207 |
2.374 |
0.000 |
z |
0.000 |
0.000 |
1.781 |
<r2> (average value of r
2) Å
2
<r2> |
23.939 |
(<r2>)1/2 |
4.893 |