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' |
3820 |
3636 |
85.82 |
|
|
|
2 |
A' |
3795 |
3612 |
88.23 |
|
|
|
3 |
A' |
3055 |
2908 |
28.53 |
|
|
|
4 |
A' |
1850 |
1761 |
329.96 |
|
|
|
5 |
A' |
1498 |
1425 |
5.60 |
|
|
|
6 |
A' |
1482 |
1411 |
13.76 |
|
|
|
7 |
A' |
1363 |
1297 |
160.80 |
|
|
|
8 |
A' |
1293 |
1231 |
21.93 |
|
|
|
9 |
A' |
1197 |
1140 |
110.21 |
|
|
|
10 |
A' |
1150 |
1095 |
244.91 |
|
|
|
11 |
A' |
877 |
834 |
44.24 |
|
|
|
12 |
A' |
655 |
623 |
17.64 |
|
|
|
13 |
A' |
477 |
454 |
28.77 |
|
|
|
14 |
A' |
281 |
268 |
9.29 |
|
|
|
15 |
A" |
3090 |
2941 |
10.92 |
|
|
|
16 |
A" |
1256 |
1195 |
0.42 |
|
|
|
17 |
A" |
1039 |
989 |
1.77 |
|
|
|
18 |
A" |
660 |
628 |
137.80 |
|
|
|
19 |
A" |
510 |
486 |
8.58 |
|
|
|
20 |
A" |
333 |
317 |
97.47 |
|
|
|
21 |
A" |
82 |
78 |
15.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14882.5 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 14165.2 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 |
-0.104 |
|
|
|
2 |
C |
0.373 |
|
|
|
3 |
O |
-0.422 |
|
|
|
4 |
O |
-0.475 |
|
|
|
5 |
O |
-0.497 |
|
|
|
6 |
H |
0.188 |
|
|
|
7 |
H |
0.188 |
|
|
|
8 |
H |
0.369 |
|
|
|
9 |
H |
0.379 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.392 |
2.070 |
0.000 |
2.495 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.905 |
-0.350 |
0.000 |
y |
-0.350 |
-29.387 |
0.000 |
z |
0.000 |
0.000 |
-28.654 |
|
Traceless |
| x | y | z |
x |
-1.884 |
-0.350 |
0.000 |
y |
-0.350 |
0.393 |
0.000 |
z |
0.000 |
0.000 |
1.491 |
|
Polar |
3z2-r2 | 2.983 |
x2-y2 | -1.518 |
xy | -0.350 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.894 |
-0.097 |
0.000 |
y |
-0.097 |
5.786 |
0.000 |
z |
0.000 |
0.000 |
3.818 |
<r2> (average value of r
2) Å
2
<r2> |
110.905 |
(<r2>)1/2 |
10.531 |