Vibrational Frequencies calculated at B3PW91/6-311G**
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 |
2471 |
2380 |
45.28 |
|
|
|
2 |
A1 |
2450 |
2360 |
38.60 |
|
|
|
3 |
A1 |
1092 |
1052 |
1.72 |
|
|
|
4 |
A1 |
1021 |
983 |
206.40 |
|
|
|
5 |
A1 |
539 |
519 |
2.92 |
|
|
|
6 |
A2 |
243 |
234 |
0.00 |
|
|
|
7 |
E |
2534 |
2440 |
128.57 |
|
|
|
7 |
E |
2534 |
2440 |
128.58 |
|
|
|
8 |
E |
2480 |
2389 |
6.72 |
|
|
|
8 |
E |
2480 |
2389 |
6.73 |
|
|
|
9 |
E |
1143 |
1101 |
8.86 |
|
|
|
9 |
E |
1143 |
1101 |
8.86 |
|
|
|
10 |
E |
1127 |
1085 |
1.38 |
|
|
|
10 |
E |
1127 |
1085 |
1.38 |
|
|
|
11 |
E |
839 |
808 |
2.91 |
|
|
|
11 |
E |
839 |
808 |
2.91 |
|
|
|
12 |
E |
389 |
375 |
0.57 |
|
|
|
12 |
E |
389 |
375 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12419.2 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 11960.9 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.412 |
|
|
|
2 |
P |
0.326 |
|
|
|
3 |
H |
-0.006 |
|
|
|
4 |
H |
-0.006 |
|
|
|
5 |
H |
-0.006 |
|
|
|
6 |
H |
0.034 |
|
|
|
7 |
H |
0.034 |
|
|
|
8 |
H |
0.034 |
|
|
|
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 |
4.253 |
4.253 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.414 |
0.000 |
0.000 |
y |
0.000 |
-23.414 |
0.000 |
z |
0.000 |
0.000 |
-27.401 |
|
Traceless |
| x | y | z |
x |
1.994 |
0.000 |
0.000 |
y |
0.000 |
1.994 |
0.000 |
z |
0.000 |
0.000 |
-3.988 |
|
Polar |
3z2-r2 | -7.976 |
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 |
5.800 |
0.000 |
0.000 |
y |
0.000 |
5.800 |
0.000 |
z |
0.000 |
0.000 |
8.045 |
<r2> (average value of r
2) Å
2
<r2> |
51.165 |
(<r2>)1/2 |
7.153 |