Vibrational Frequencies calculated at B1B95/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 |
A1 |
3590 |
3170 |
0.07 |
60.99 |
0.00 |
0.01 |
2 |
A1 |
2884 |
2547 |
21.53 |
28.31 |
0.05 |
0.10 |
3 |
A1 |
1466 |
1294 |
97.02 |
12.81 |
0.40 |
0.57 |
4 |
A1 |
1408 |
1243 |
105.93 |
1.26 |
0.50 |
0.67 |
5 |
A1 |
801 |
707 |
1.03 |
2.11 |
0.34 |
0.51 |
6 |
A2 |
276 |
244 |
0.00 |
0.00 |
0.75 |
0.86 |
7 |
E |
3810 |
3364 |
15.66 |
32.53 |
0.75 |
0.86 |
7 |
E |
3810 |
3364 |
15.66 |
32.53 |
0.75 |
0.86 |
8 |
E |
3055 |
2698 |
51.64 |
17.99 |
0.75 |
0.86 |
8 |
E |
3055 |
2698 |
51.64 |
17.99 |
0.75 |
0.86 |
9 |
E |
1817 |
1605 |
14.93 |
13.32 |
0.75 |
0.86 |
9 |
E |
1817 |
1605 |
14.94 |
13.32 |
0.75 |
0.86 |
10 |
E |
1451 |
1281 |
8.53 |
12.42 |
0.75 |
0.86 |
10 |
E |
1451 |
1281 |
8.53 |
12.42 |
0.75 |
0.86 |
11 |
E |
1210 |
1068 |
43.44 |
7.25 |
0.75 |
0.86 |
11 |
E |
1210 |
1068 |
43.43 |
7.25 |
0.75 |
0.86 |
12 |
E |
732 |
646 |
18.16 |
1.09 |
0.75 |
0.86 |
12 |
E |
732 |
646 |
18.16 |
1.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17285.7 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 15263.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.041 |
|
|
|
2 |
N |
-0.381 |
|
|
|
3 |
H |
-0.110 |
|
|
|
4 |
H |
-0.110 |
|
|
|
5 |
H |
-0.110 |
|
|
|
6 |
H |
0.251 |
|
|
|
7 |
H |
0.251 |
|
|
|
8 |
H |
0.251 |
|
|
|
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 |
5.942 |
5.942 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.085 |
0.000 |
0.000 |
y |
0.000 |
-14.085 |
0.000 |
z |
0.000 |
0.000 |
-14.452 |
|
Traceless |
| x | y | z |
x |
0.184 |
0.000 |
0.000 |
y |
0.000 |
0.184 |
0.000 |
z |
0.000 |
0.000 |
-0.368 |
|
Polar |
3z2-r2 | -0.735 |
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 |
1.641 |
0.000 |
0.000 |
y |
0.000 |
1.641 |
0.000 |
z |
0.000 |
0.000 |
1.558 |
<r2> (average value of r
2) Å
2
<r2> |
31.546 |
(<r2>)1/2 |
5.617 |