Vibrational Frequencies calculated at B3PW91/3-21G*
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 |
3468 |
3327 |
7.13 |
|
|
|
2 |
A |
3140 |
3013 |
16.41 |
|
|
|
3 |
A |
3114 |
2988 |
46.23 |
|
|
|
4 |
A |
3043 |
2920 |
24.60 |
|
|
|
5 |
A |
1582 |
1517 |
9.27 |
|
|
|
6 |
A |
1524 |
1462 |
7.00 |
|
|
|
7 |
A |
1469 |
1409 |
0.42 |
|
|
|
8 |
A |
1359 |
1304 |
52.92 |
|
|
|
9 |
A |
1168 |
1121 |
4.39 |
|
|
|
10 |
A |
1155 |
1108 |
1.48 |
|
|
|
11 |
A |
1042 |
1000 |
9.68 |
|
|
|
12 |
A |
907 |
870 |
14.04 |
|
|
|
13 |
A |
408 |
392 |
16.67 |
|
|
|
14 |
A |
238 |
228 |
5.63 |
|
|
|
15 |
A |
59 |
56 |
159.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11837.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11356.7 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.354 |
|
|
|
2 |
O |
-0.306 |
|
|
|
3 |
O |
-0.368 |
|
|
|
4 |
H |
0.224 |
|
|
|
5 |
H |
0.211 |
|
|
|
6 |
H |
0.219 |
|
|
|
7 |
H |
0.374 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.295 |
0.010 |
0.835 |
0.886 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.318 |
-1.769 |
-1.539 |
y |
-1.769 |
-19.008 |
0.270 |
z |
-1.539 |
0.270 |
-18.191 |
|
Traceless |
| x | y | z |
x |
6.282 |
-1.769 |
-1.539 |
y |
-1.769 |
-3.754 |
0.270 |
z |
-1.539 |
0.270 |
-2.528 |
|
Polar |
3z2-r2 | -5.056 |
x2-y2 | 6.691 |
xy | -1.769 |
xz | -1.539 |
yz | 0.270 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.071 |
0.141 |
-0.224 |
y |
0.141 |
2.480 |
0.117 |
z |
-0.224 |
0.117 |
1.934 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |