Vibrational Frequencies calculated at TPSSh/cc-pVDZ
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 |
3423 |
3328 |
1.40 |
108.42 |
0.00 |
0.00 |
2 |
A1 |
2451 |
2383 |
73.15 |
175.98 |
0.03 |
0.06 |
3 |
A1 |
1329 |
1292 |
81.35 |
7.60 |
0.33 |
0.49 |
4 |
A1 |
1185 |
1152 |
104.66 |
2.54 |
0.70 |
0.83 |
5 |
A1 |
660 |
642 |
10.68 |
2.65 |
0.33 |
0.50 |
6 |
A2 |
274 |
266 |
0.00 |
0.00 |
0.75 |
0.86 |
7 |
E |
3533 |
3436 |
26.90 |
53.66 |
0.75 |
0.86 |
7 |
E |
3533 |
3436 |
26.89 |
53.67 |
0.75 |
0.86 |
8 |
E |
2511 |
2441 |
266.66 |
63.14 |
0.75 |
0.86 |
8 |
E |
2511 |
2441 |
266.65 |
63.14 |
0.75 |
0.86 |
9 |
E |
1659 |
1614 |
19.01 |
8.15 |
0.75 |
0.86 |
9 |
E |
1659 |
1614 |
19.00 |
8.15 |
0.75 |
0.86 |
10 |
E |
1186 |
1153 |
3.09 |
15.26 |
0.75 |
0.86 |
10 |
E |
1186 |
1153 |
3.09 |
15.26 |
0.75 |
0.86 |
11 |
E |
1062 |
1033 |
37.47 |
10.77 |
0.75 |
0.86 |
11 |
E |
1062 |
1033 |
37.47 |
10.78 |
0.75 |
0.86 |
12 |
E |
644 |
627 |
2.07 |
1.13 |
0.75 |
0.86 |
12 |
E |
644 |
627 |
2.07 |
1.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15255.4 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 14834.3 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 TPSSh/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.202 |
|
|
|
2 |
N |
0.077 |
|
|
|
3 |
H |
-0.088 |
|
|
|
4 |
H |
-0.088 |
|
|
|
5 |
H |
-0.088 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.130 |
|
|
|
8 |
H |
0.130 |
|
|
|
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 |
5.586 |
5.586 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.010 |
0.000 |
0.000 |
y |
0.000 |
4.010 |
0.000 |
z |
0.000 |
0.000 |
3.759 |
<r2> (average value of r
2) Å
2
<r2> |
33.215 |
(<r2>)1/2 |
5.763 |