Vibrational Frequencies calculated at mPW1PW91/6-31G*
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' |
3752 |
3558 |
68.08 |
|
|
|
2 |
A' |
3723 |
3530 |
78.01 |
|
|
|
3 |
A' |
3050 |
2892 |
28.66 |
|
|
|
4 |
A' |
1874 |
1778 |
278.84 |
|
|
|
5 |
A' |
1530 |
1451 |
4.97 |
|
|
|
6 |
A' |
1513 |
1435 |
18.10 |
|
|
|
7 |
A' |
1396 |
1324 |
163.96 |
|
|
|
8 |
A' |
1324 |
1255 |
21.74 |
|
|
|
9 |
A' |
1217 |
1154 |
139.95 |
|
|
|
10 |
A' |
1162 |
1102 |
213.01 |
|
|
|
11 |
A' |
881 |
836 |
42.37 |
|
|
|
12 |
A' |
660 |
626 |
19.33 |
|
|
|
13 |
A' |
480 |
455 |
28.80 |
|
|
|
14 |
A' |
289 |
274 |
8.70 |
|
|
|
15 |
A" |
3078 |
2919 |
24.25 |
|
|
|
16 |
A" |
1261 |
1196 |
0.68 |
|
|
|
17 |
A" |
1057 |
1002 |
1.63 |
|
|
|
18 |
A" |
682 |
647 |
146.80 |
|
|
|
19 |
A" |
513 |
486 |
3.54 |
|
|
|
20 |
A" |
328 |
311 |
84.25 |
|
|
|
21 |
A" |
72 |
68 |
14.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14920.2 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 14148.8 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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.122 |
|
|
|
2 |
C |
0.548 |
|
|
|
3 |
O |
-0.571 |
|
|
|
4 |
O |
-0.478 |
|
|
|
5 |
O |
-0.638 |
|
|
|
6 |
H |
0.197 |
|
|
|
7 |
H |
0.197 |
|
|
|
8 |
H |
0.430 |
|
|
|
9 |
H |
0.436 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.178 |
2.145 |
0.000 |
2.447 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.955 |
-0.344 |
0.000 |
y |
-0.344 |
-28.254 |
0.000 |
z |
0.000 |
0.000 |
-27.857 |
|
Traceless |
| x | y | z |
x |
-1.899 |
-0.344 |
0.000 |
y |
-0.344 |
0.652 |
0.000 |
z |
0.000 |
0.000 |
1.247 |
|
Polar |
3z2-r2 | 2.494 |
x2-y2 | -1.700 |
xy | -0.344 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.096 |
-0.102 |
0.000 |
y |
-0.102 |
5.011 |
0.000 |
z |
0.000 |
0.000 |
2.961 |
<r2> (average value of r
2) Å
2
<r2> |
109.962 |
(<r2>)1/2 |
10.486 |