Vibrational Frequencies calculated at B3LYPultrafine/Def2TZVPP
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 |
3587 |
3587 |
19.81 |
121.46 |
0.10 |
0.18 |
2 |
A1 |
2579 |
2579 |
95.27 |
130.35 |
0.10 |
0.17 |
3 |
A1 |
1649 |
1649 |
72.64 |
4.12 |
0.71 |
0.83 |
4 |
A1 |
1360 |
1360 |
57.80 |
10.10 |
0.02 |
0.04 |
5 |
A1 |
1159 |
1159 |
0.43 |
12.22 |
0.42 |
0.59 |
6 |
A2 |
857 |
857 |
0.00 |
1.01 |
0.75 |
0.86 |
7 |
B1 |
1018 |
1018 |
27.62 |
0.00 |
0.75 |
0.86 |
8 |
B1 |
626 |
626 |
179.88 |
0.04 |
0.75 |
0.86 |
9 |
B2 |
3677 |
3677 |
25.48 |
56.55 |
0.75 |
0.86 |
10 |
B2 |
2655 |
2655 |
168.22 |
43.69 |
0.75 |
0.86 |
11 |
B2 |
1139 |
1139 |
35.18 |
0.55 |
0.75 |
0.86 |
12 |
B2 |
750 |
750 |
0.18 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10527.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10527.5 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 B3LYPultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.084 |
|
|
|
2 |
N |
-0.257 |
|
|
|
3 |
H |
0.006 |
|
|
|
4 |
H |
0.006 |
|
|
|
5 |
H |
0.164 |
|
|
|
6 |
H |
0.164 |
|
|
|
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 |
1.949 |
1.949 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.959 |
0.000 |
0.000 |
y |
0.000 |
-13.368 |
0.000 |
z |
0.000 |
0.000 |
-13.377 |
|
Traceless |
| x | y | z |
x |
-1.587 |
0.000 |
0.000 |
y |
0.000 |
0.800 |
0.000 |
z |
0.000 |
0.000 |
0.786 |
|
Polar |
3z2-r2 | 1.573 |
x2-y2 | -1.591 |
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 |
2.856 |
0.000 |
0.000 |
y |
0.000 |
3.603 |
0.000 |
z |
0.000 |
0.000 |
4.487 |
<r2> (average value of r
2) Å
2
<r2> |
24.280 |
(<r2>)1/2 |
4.928 |