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' |
3553 |
3391 |
37.63 |
|
|
|
2 |
A' |
3461 |
3304 |
40.61 |
|
|
|
3 |
A' |
3054 |
2916 |
19.36 |
|
|
|
4 |
A' |
1794 |
1712 |
167.33 |
|
|
|
5 |
A' |
1555 |
1485 |
14.94 |
|
|
|
6 |
A' |
1495 |
1427 |
46.32 |
|
|
|
7 |
A' |
1397 |
1334 |
113.83 |
|
|
|
8 |
A' |
1329 |
1269 |
39.94 |
|
|
|
9 |
A' |
1146 |
1094 |
185.31 |
|
|
|
10 |
A' |
1072 |
1023 |
147.19 |
|
|
|
11 |
A' |
856 |
817 |
45.24 |
|
|
|
12 |
A' |
647 |
617 |
17.54 |
|
|
|
13 |
A' |
469 |
447 |
33.09 |
|
|
|
14 |
A' |
271 |
259 |
10.60 |
|
|
|
15 |
A" |
3079 |
2939 |
21.83 |
|
|
|
16 |
A" |
1244 |
1187 |
2.46 |
|
|
|
17 |
A" |
1076 |
1027 |
2.39 |
|
|
|
18 |
A" |
672 |
642 |
180.53 |
|
|
|
19 |
A" |
525 |
502 |
9.95 |
|
|
|
20 |
A" |
372 |
355 |
97.25 |
|
|
|
21 |
A" |
101 |
96 |
13.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14583.1 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 13921.0 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 |
-0.214 |
|
|
|
2 |
C |
0.598 |
|
|
|
3 |
O |
-0.573 |
|
|
|
4 |
O |
-0.491 |
|
|
|
5 |
O |
-0.584 |
|
|
|
6 |
H |
0.252 |
|
|
|
7 |
H |
0.252 |
|
|
|
8 |
H |
0.367 |
|
|
|
9 |
H |
0.393 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.069 |
2.593 |
0.000 |
2.805 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.362 |
-0.134 |
0.000 |
y |
-0.134 |
-28.544 |
0.000 |
z |
0.000 |
0.000 |
-27.782 |
|
Traceless |
| x | y | z |
x |
-2.199 |
-0.134 |
0.000 |
y |
-0.134 |
0.528 |
0.000 |
z |
0.000 |
0.000 |
1.671 |
|
Polar |
3z2-r2 | 3.341 |
x2-y2 | -1.818 |
xy | -0.134 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.752 |
-0.159 |
0.000 |
y |
-0.159 |
4.649 |
0.000 |
z |
0.000 |
0.000 |
2.333 |
<r2> (average value of r
2) Å
2
<r2> |
111.618 |
(<r2>)1/2 |
10.565 |