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' |
3169 |
3169 |
7.16 |
42.32 |
0.69 |
0.82 |
2 |
A' |
3048 |
3048 |
1.67 |
188.67 |
0.01 |
0.01 |
3 |
A' |
2897 |
2897 |
114.09 |
160.82 |
0.29 |
0.44 |
4 |
A' |
1841 |
1841 |
198.20 |
12.70 |
0.48 |
0.64 |
5 |
A' |
1458 |
1458 |
22.99 |
9.44 |
0.52 |
0.69 |
6 |
A' |
1425 |
1425 |
10.68 |
2.85 |
0.33 |
0.50 |
7 |
A' |
1376 |
1376 |
27.78 |
2.25 |
0.73 |
0.85 |
8 |
A' |
1136 |
1136 |
24.90 |
2.63 |
0.19 |
0.31 |
9 |
A' |
897 |
897 |
8.03 |
5.31 |
0.32 |
0.49 |
10 |
A' |
510 |
510 |
13.48 |
1.29 |
0.29 |
0.46 |
11 |
A" |
3110 |
3110 |
4.48 |
58.14 |
0.75 |
0.86 |
12 |
A" |
1468 |
1468 |
10.76 |
3.66 |
0.75 |
0.86 |
13 |
A" |
1139 |
1139 |
0.17 |
1.18 |
0.75 |
0.86 |
14 |
A" |
773 |
773 |
1.64 |
2.92 |
0.75 |
0.86 |
15 |
A" |
158 |
158 |
1.12 |
0.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12201.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12201.5 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 |
0.267 |
|
|
|
2 |
C |
-0.575 |
|
|
|
3 |
O |
-1.106 |
|
|
|
4 |
H |
0.490 |
|
|
|
5 |
H |
0.313 |
|
|
|
6 |
H |
0.306 |
|
|
|
7 |
H |
0.306 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.853 |
-0.338 |
0.000 |
2.873 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.094 |
-0.775 |
0.000 |
y |
-0.775 |
-17.825 |
0.000 |
z |
0.000 |
0.000 |
-17.864 |
|
Traceless |
| x | y | z |
x |
-3.249 |
-0.775 |
0.000 |
y |
-0.775 |
1.654 |
0.000 |
z |
0.000 |
0.000 |
1.596 |
|
Polar |
3z2-r2 | 3.191 |
x2-y2 | -3.269 |
xy | -0.775 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.333 |
0.217 |
0.000 |
y |
0.217 |
4.609 |
0.000 |
z |
0.000 |
0.000 |
3.540 |
<r2> (average value of r
2) Å
2
<r2> |
46.559 |
(<r2>)1/2 |
6.823 |