Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
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 |
3506 |
3355 |
3.89 |
88.94 |
0.00 |
0.00 |
2 |
A1 |
2461 |
2355 |
65.62 |
116.07 |
0.03 |
0.06 |
3 |
A1 |
1322 |
1265 |
106.33 |
5.80 |
0.27 |
0.43 |
4 |
A1 |
1192 |
1140 |
98.29 |
3.18 |
0.70 |
0.82 |
5 |
A1 |
696 |
666 |
7.62 |
3.33 |
0.25 |
0.40 |
6 |
A2 |
270 |
259 |
0.00 |
0.00 |
0.75 |
0.86 |
7 |
E |
3625 |
3469 |
38.47 |
42.29 |
0.75 |
0.86 |
7 |
E |
3625 |
3469 |
38.47 |
42.29 |
0.75 |
0.86 |
8 |
E |
2530 |
2421 |
203.24 |
50.20 |
0.75 |
0.86 |
8 |
E |
2530 |
2421 |
203.25 |
50.20 |
0.75 |
0.86 |
9 |
E |
1666 |
1594 |
26.95 |
6.19 |
0.75 |
0.86 |
9 |
E |
1666 |
1594 |
26.95 |
6.19 |
0.75 |
0.86 |
10 |
E |
1191 |
1140 |
1.66 |
14.95 |
0.75 |
0.86 |
10 |
E |
1191 |
1140 |
1.66 |
14.95 |
0.75 |
0.86 |
11 |
E |
1074 |
1028 |
31.80 |
6.43 |
0.75 |
0.86 |
11 |
E |
1074 |
1028 |
31.80 |
6.43 |
0.75 |
0.86 |
12 |
E |
647 |
620 |
3.30 |
0.31 |
0.75 |
0.86 |
12 |
E |
647 |
620 |
3.30 |
0.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15455.8 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 14791.2 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 PBE1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.260 |
|
|
|
2 |
N |
-0.455 |
|
|
|
3 |
H |
-0.071 |
|
|
|
4 |
H |
-0.071 |
|
|
|
5 |
H |
-0.071 |
|
|
|
6 |
H |
0.309 |
|
|
|
7 |
H |
0.309 |
|
|
|
8 |
H |
0.309 |
|
|
|
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 |
5.477 |
5.477 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.471 |
0.000 |
0.000 |
y |
0.000 |
-15.471 |
0.000 |
z |
0.000 |
0.000 |
-16.119 |
|
Traceless |
| x | y | z |
x |
0.324 |
0.000 |
0.000 |
y |
0.000 |
0.324 |
0.000 |
z |
0.000 |
0.000 |
-0.648 |
|
Polar |
3z2-r2 | -1.296 |
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 |
3.689 |
0.000 |
0.000 |
y |
0.000 |
3.689 |
0.000 |
z |
0.000 |
0.000 |
3.696 |
<r2> (average value of r
2) Å
2
<r2> |
32.528 |
(<r2>)1/2 |
5.703 |