Vibrational Frequencies calculated at BLYP/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 |
A1 |
2970 |
2975 |
0.14 |
|
|
|
2 |
A1 |
1954 |
1957 |
139.96 |
|
|
|
3 |
A1 |
1281 |
1283 |
9.77 |
|
|
|
4 |
A1 |
800 |
801 |
0.02 |
|
|
|
5 |
E |
3044 |
3049 |
1.18 |
|
|
|
5 |
E |
3044 |
3049 |
1.18 |
|
|
|
6 |
E |
1391 |
1393 |
4.57 |
|
|
|
6 |
E |
1391 |
1393 |
4.57 |
|
|
|
7 |
E |
882 |
884 |
19.08 |
|
|
|
7 |
E |
882 |
884 |
19.08 |
|
|
|
8 |
E |
354 |
354 |
4.77 |
|
|
|
8 |
E |
354 |
354 |
4.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9174.4 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 9189.0 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 BLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.057 |
|
|
|
2 |
B |
-0.102 |
|
|
|
3 |
O |
-0.015 |
|
|
|
4 |
H |
0.058 |
|
|
|
5 |
H |
0.058 |
|
|
|
6 |
H |
0.058 |
|
|
|
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 |
-3.231 |
3.231 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.114 |
0.000 |
0.000 |
y |
0.000 |
-17.114 |
0.000 |
z |
0.000 |
0.000 |
-20.267 |
|
Traceless |
| x | y | z |
x |
1.576 |
0.000 |
0.000 |
y |
0.000 |
1.576 |
0.000 |
z |
0.000 |
0.000 |
-3.153 |
|
Polar |
3z2-r2 | -6.306 |
x2-y2 | 0.000 |
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 |
3.028 |
0.000 |
0.000 |
y |
0.000 |
3.028 |
0.000 |
z |
0.000 |
0.000 |
4.777 |
<r2> (average value of r
2) Å
2
<r2> |
50.700 |
(<r2>)1/2 |
7.120 |