Vibrational Frequencies calculated at B1B95/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3844 |
3684 |
15.46 |
|
|
|
2 |
A1 |
1861 |
1784 |
559.62 |
|
|
|
3 |
A1 |
1290 |
1237 |
34.66 |
|
|
|
4 |
A1 |
1002 |
961 |
14.53 |
|
|
|
5 |
A1 |
547 |
525 |
7.22 |
|
|
|
6 |
A2 |
532 |
510 |
0.00 |
|
|
|
7 |
B1 |
813 |
779 |
54.20 |
|
|
|
8 |
B1 |
600 |
575 |
203.59 |
|
|
|
9 |
B2 |
3841 |
3682 |
196.78 |
|
|
|
10 |
B2 |
1483 |
1421 |
166.08 |
|
|
|
11 |
B2 |
1168 |
1120 |
416.73 |
|
|
|
12 |
B2 |
604 |
579 |
51.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8792.9 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8428.0 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 B1B95/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.495 |
|
|
|
2 |
O |
-0.498 |
|
|
|
3 |
O |
-0.228 |
|
|
|
4 |
O |
-0.228 |
|
|
|
5 |
H |
0.229 |
|
|
|
6 |
H |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.311 |
0.311 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.194 |
0.000 |
0.000 |
y |
0.000 |
-14.305 |
0.000 |
z |
0.000 |
0.000 |
-28.704 |
|
Traceless |
| x | y | z |
x |
-0.689 |
0.000 |
0.000 |
y |
0.000 |
11.144 |
0.000 |
z |
0.000 |
0.000 |
-10.455 |
|
Polar |
3z2-r2 | -20.910 |
x2-y2 | -7.889 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.758 |
0.000 |
0.000 |
y |
0.000 |
4.475 |
0.000 |
z |
0.000 |
0.000 |
4.290 |
<r2> (average value of r
2) Å
2
<r2> |
59.905 |
(<r2>)1/2 |
7.740 |