Vibrational Frequencies calculated at BLYP/STO-3G
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' |
3457 |
3199 |
24.46 |
|
|
|
2 |
A' |
3279 |
3034 |
29.43 |
|
|
|
3 |
A' |
1927 |
1782 |
101.67 |
|
|
|
4 |
A' |
1512 |
1399 |
1.94 |
|
|
|
5 |
A' |
1149 |
1063 |
68.43 |
|
|
|
6 |
A' |
959 |
887 |
14.24 |
|
|
|
7 |
A' |
751 |
695 |
39.20 |
|
|
|
8 |
A' |
326 |
301 |
12.61 |
|
|
|
9 |
A" |
3397 |
3143 |
1.02 |
|
|
|
10 |
A" |
874 |
809 |
33.74 |
|
|
|
11 |
A" |
739 |
683 |
48.05 |
|
|
|
12 |
A" |
322 |
298 |
1.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9344.7 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 8645.7 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.336 |
|
|
|
2 |
B |
0.224 |
|
|
|
3 |
O |
-0.236 |
|
|
|
4 |
H |
0.061 |
|
|
|
5 |
H |
0.061 |
|
|
|
6 |
H |
0.226 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.396 |
-1.774 |
0.000 |
2.257 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.877 |
2.467 |
0.000 |
y |
2.467 |
-15.605 |
0.000 |
z |
0.000 |
0.000 |
-15.181 |
|
Traceless |
| x | y | z |
x |
-0.484 |
2.467 |
0.000 |
y |
2.467 |
-0.076 |
0.000 |
z |
0.000 |
0.000 |
0.561 |
|
Polar |
3z2-r2 | 1.121 |
x2-y2 | -0.272 |
xy | 2.467 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.928 |
0.478 |
0.000 |
y |
0.478 |
4.399 |
0.000 |
z |
0.000 |
0.000 |
1.303 |
<r2> (average value of r
2) Å
2
<r2> |
48.962 |
(<r2>)1/2 |
6.997 |