Vibrational Frequencies calculated at B3LYP/cc-pVQZ
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 |
3830 |
3711 |
58.92 |
|
|
|
2 |
A |
3269 |
3167 |
11.44 |
|
|
|
3 |
A |
3128 |
3031 |
18.55 |
|
|
|
4 |
A |
1484 |
1438 |
7.34 |
|
|
|
5 |
A |
1361 |
1318 |
31.10 |
|
|
|
6 |
A |
1203 |
1165 |
97.76 |
|
|
|
7 |
A |
1055 |
1022 |
47.64 |
|
|
|
8 |
A |
535 |
518 |
109.11 |
|
|
|
9 |
A |
414 |
401 |
38.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8139.3 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 7885.4 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 B3LYP/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.026 |
|
|
|
2 |
O |
-0.336 |
|
|
|
3 |
H |
0.091 |
|
|
|
4 |
H |
0.034 |
|
|
|
5 |
H |
0.238 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.068 |
1.454 |
0.223 |
1.473 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.771 |
-2.108 |
0.574 |
y |
-2.108 |
-11.147 |
-0.021 |
z |
0.574 |
-0.021 |
-14.406 |
|
Traceless |
| x | y | z |
x |
1.006 |
-2.108 |
0.574 |
y |
-2.108 |
1.942 |
-0.021 |
z |
0.574 |
-0.021 |
-2.948 |
|
Polar |
3z2-r2 | -5.896 |
x2-y2 | -0.624 |
xy | -2.108 |
xz | 0.574 |
yz | -0.021 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.267 |
-0.086 |
0.011 |
y |
-0.086 |
2.750 |
-0.004 |
z |
0.011 |
-0.004 |
2.319 |
<r2> (average value of r
2) Å
2
<r2> |
20.634 |
(<r2>)1/2 |
4.542 |