Vibrational Frequencies calculated at PBEPBEultrafine/daug-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 |
3494 |
3494 |
12.85 |
149.54 |
0.08 |
0.15 |
2 |
A1 |
2512 |
2512 |
86.81 |
163.37 |
0.07 |
0.13 |
3 |
A1 |
1581 |
1581 |
65.22 |
4.22 |
0.60 |
0.75 |
4 |
A1 |
1309 |
1309 |
44.71 |
18.58 |
0.05 |
0.09 |
5 |
A1 |
1108 |
1108 |
0.06 |
13.06 |
0.26 |
0.41 |
6 |
A2 |
842 |
842 |
0.00 |
0.73 |
0.75 |
0.86 |
7 |
B1 |
961 |
961 |
14.63 |
0.11 |
0.75 |
0.86 |
8 |
B1 |
601 |
601 |
161.35 |
0.07 |
0.75 |
0.86 |
9 |
B2 |
3597 |
3597 |
21.27 |
61.64 |
0.75 |
0.86 |
10 |
B2 |
2595 |
2595 |
149.85 |
53.16 |
0.75 |
0.86 |
11 |
B2 |
1085 |
1085 |
29.82 |
0.12 |
0.75 |
0.86 |
12 |
B2 |
708 |
708 |
0.27 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10196.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10196.4 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 PBEPBEultrafine/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-1.069 |
|
|
|
2 |
N |
-0.202 |
|
|
|
3 |
H |
0.670 |
|
|
|
4 |
H |
0.670 |
|
|
|
5 |
H |
-0.035 |
|
|
|
6 |
H |
-0.035 |
|
|
|
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 |
1.991 |
1.991 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.262 |
0.000 |
0.000 |
y |
0.000 |
-13.467 |
0.000 |
z |
0.000 |
0.000 |
-13.501 |
|
Traceless |
| x | y | z |
x |
-1.778 |
0.000 |
0.000 |
y |
0.000 |
0.915 |
0.000 |
z |
0.000 |
0.000 |
0.864 |
|
Polar |
3z2-r2 | 1.727 |
x2-y2 | -1.795 |
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 |
3.479 |
0.000 |
0.000 |
y |
0.000 |
4.146 |
0.000 |
z |
0.000 |
0.000 |
5.063 |
<r2> (average value of r
2) Å
2
<r2> |
24.690 |
(<r2>)1/2 |
4.969 |