Vibrational Frequencies calculated at mPW1PW91/6-311G**
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 |
2490 |
2382 |
42.26 |
|
|
|
2 |
A1 |
2461 |
2355 |
37.78 |
|
|
|
3 |
A1 |
1097 |
1050 |
2.15 |
|
|
|
4 |
A1 |
1025 |
981 |
204.50 |
|
|
|
5 |
A1 |
545 |
521 |
3.02 |
|
|
|
6 |
A2 |
245 |
234 |
0.00 |
|
|
|
7 |
E |
2546 |
2436 |
129.37 |
|
|
|
7 |
E |
2546 |
2436 |
129.39 |
|
|
|
8 |
E |
2498 |
2390 |
4.74 |
|
|
|
8 |
E |
2498 |
2390 |
4.75 |
|
|
|
9 |
E |
1149 |
1099 |
9.03 |
|
|
|
9 |
E |
1149 |
1099 |
9.03 |
|
|
|
10 |
E |
1133 |
1084 |
1.27 |
|
|
|
10 |
E |
1133 |
1084 |
1.27 |
|
|
|
11 |
E |
843 |
807 |
2.96 |
|
|
|
11 |
E |
843 |
807 |
2.96 |
|
|
|
12 |
E |
390 |
373 |
0.61 |
|
|
|
12 |
E |
390 |
373 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12490.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 11950.1 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.420 |
|
|
|
2 |
P |
0.325 |
|
|
|
3 |
H |
-0.004 |
|
|
|
4 |
H |
-0.004 |
|
|
|
5 |
H |
-0.004 |
|
|
|
6 |
H |
0.036 |
|
|
|
7 |
H |
0.036 |
|
|
|
8 |
H |
0.036 |
|
|
|
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 |
4.274 |
4.274 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.400 |
0.000 |
0.000 |
y |
0.000 |
-23.400 |
0.000 |
z |
0.000 |
0.000 |
-27.401 |
|
Traceless |
| x | y | z |
x |
2.001 |
0.000 |
0.000 |
y |
0.000 |
2.001 |
0.000 |
z |
0.000 |
0.000 |
-4.001 |
|
Polar |
3z2-r2 | -8.002 |
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 |
5.753 |
0.000 |
0.000 |
y |
0.000 |
5.753 |
0.000 |
z |
0.000 |
0.000 |
7.940 |
<r2> (average value of r
2) Å
2
<r2> |
51.057 |
(<r2>)1/2 |
7.145 |