Vibrational Frequencies calculated at B1B95/3-21G*
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 |
3416 |
3262 |
13.19 |
|
|
|
2 |
A1 |
1407 |
1343 |
267.82 |
|
|
|
3 |
A1 |
973 |
929 |
267.21 |
|
|
|
4 |
A1 |
713 |
681 |
97.27 |
|
|
|
5 |
A1 |
472 |
451 |
17.66 |
|
|
|
6 |
A2 |
81i |
77i |
0.00 |
|
|
|
7 |
E |
3539 |
3379 |
53.17 |
|
|
|
7 |
E |
3539 |
3379 |
53.16 |
|
|
|
8 |
E |
1722 |
1644 |
38.14 |
|
|
|
8 |
E |
1722 |
1644 |
38.13 |
|
|
|
9 |
E |
1440 |
1375 |
294.94 |
|
|
|
9 |
E |
1440 |
1375 |
294.92 |
|
|
|
10 |
E |
886 |
846 |
13.50 |
|
|
|
10 |
E |
886 |
846 |
13.51 |
|
|
|
11 |
E |
454 |
433 |
1.49 |
|
|
|
11 |
E |
454 |
433 |
1.49 |
|
|
|
12 |
E |
251 |
240 |
13.67 |
|
|
|
12 |
E |
251 |
240 |
13.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11740.7 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 11211.2 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.851 |
|
|
|
2 |
B |
0.814 |
|
|
|
3 |
F |
-0.358 |
|
|
|
4 |
F |
-0.358 |
|
|
|
5 |
F |
-0.358 |
|
|
|
6 |
H |
0.370 |
|
|
|
7 |
H |
0.370 |
|
|
|
8 |
H |
0.370 |
|
|
|
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 |
6.644 |
6.644 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.284 |
0.000 |
0.000 |
y |
0.000 |
-28.284 |
0.000 |
z |
0.000 |
0.000 |
-18.016 |
|
Traceless |
| x | y | z |
x |
-5.134 |
0.000 |
0.000 |
y |
0.000 |
-5.134 |
0.000 |
z |
0.000 |
0.000 |
10.268 |
|
Polar |
3z2-r2 | 20.537 |
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 |
2.413 |
0.000 |
0.000 |
y |
0.000 |
2.413 |
0.001 |
z |
0.000 |
0.001 |
2.132 |
<r2> (average value of r
2) Å
2
<r2> |
99.681 |
(<r2>)1/2 |
9.984 |