Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVDZ
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' |
3790 |
3678 |
132.67 |
|
|
|
2 |
A' |
3161 |
3067 |
7.94 |
|
|
|
3 |
A' |
1794 |
1741 |
391.17 |
|
|
|
4 |
A' |
1340 |
1300 |
3.57 |
|
|
|
5 |
A' |
1016 |
986 |
153.67 |
|
|
|
6 |
A' |
936 |
908 |
13.45 |
|
|
|
7 |
A' |
658 |
639 |
79.33 |
|
|
|
8 |
A' |
363 |
353 |
14.26 |
|
|
|
9 |
A" |
3241 |
3145 |
0.15 |
|
|
|
10 |
A" |
783 |
760 |
31.01 |
|
|
|
11 |
A" |
591 |
574 |
81.54 |
|
|
|
12 |
A" |
328 |
318 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9000.5 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 8734.1 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 B3LYPultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.876 |
|
|
|
2 |
B |
-0.017 |
|
|
|
3 |
O |
-0.161 |
|
|
|
4 |
H |
-0.435 |
|
|
|
5 |
H |
-0.435 |
|
|
|
6 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.474 |
-1.761 |
0.000 |
2.296 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.681 |
3.104 |
0.000 |
y |
3.104 |
-17.397 |
0.000 |
z |
0.000 |
0.000 |
-17.378 |
|
Traceless |
| x | y | z |
x |
-2.294 |
3.104 |
0.000 |
y |
3.104 |
1.133 |
0.000 |
z |
0.000 |
0.000 |
1.161 |
|
Polar |
3z2-r2 | 2.322 |
x2-y2 | -2.285 |
xy | 3.104 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.904 |
0.163 |
0.000 |
y |
0.163 |
6.982 |
0.000 |
z |
0.000 |
0.000 |
3.987 |
<r2> (average value of r
2) Å
2
<r2> |
50.132 |
(<r2>)1/2 |
7.080 |