Vibrational Frequencies calculated at B3PW91/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' |
3442 |
3046 |
3.73 |
|
|
|
2 |
A' |
3295 |
2916 |
10.06 |
|
|
|
3 |
A' |
2976 |
2634 |
14.17 |
|
|
|
4 |
A' |
1683 |
1490 |
1.47 |
|
|
|
5 |
A' |
1529 |
1353 |
42.55 |
|
|
|
6 |
A' |
1424 |
1260 |
36.68 |
|
|
|
7 |
A' |
1190 |
1053 |
106.94 |
|
|
|
8 |
A' |
1063 |
941 |
14.49 |
|
|
|
9 |
A' |
710 |
629 |
0.39 |
|
|
|
10 |
A" |
3505 |
3102 |
0.14 |
|
|
|
11 |
A" |
3115 |
2757 |
16.62 |
|
|
|
12 |
A" |
1656 |
1466 |
4.05 |
|
|
|
13 |
A" |
1192 |
1055 |
23.81 |
|
|
|
14 |
A" |
778 |
688 |
0.05 |
|
|
|
15 |
A" |
108 |
96 |
2.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13833.3 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 12242.5 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 B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.341 |
|
|
|
2 |
B |
0.181 |
|
|
|
3 |
H |
0.092 |
|
|
|
4 |
H |
0.081 |
|
|
|
5 |
H |
0.081 |
|
|
|
6 |
H |
-0.047 |
|
|
|
7 |
H |
-0.047 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.126 |
-0.543 |
0.000 |
0.558 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.370 |
-0.170 |
0.000 |
y |
-0.170 |
-14.666 |
0.000 |
z |
0.000 |
0.000 |
-14.208 |
|
Traceless |
| x | y | z |
x |
2.067 |
-0.170 |
0.000 |
y |
-0.170 |
-1.377 |
0.000 |
z |
0.000 |
0.000 |
-0.690 |
|
Polar |
3z2-r2 | -1.379 |
x2-y2 | 2.296 |
xy | -0.170 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.393 |
-0.039 |
0.000 |
y |
-0.039 |
2.025 |
0.000 |
z |
0.000 |
0.000 |
1.690 |
<r2> (average value of r
2) Å
2
<r2> |
28.351 |
(<r2>)1/2 |
5.325 |