Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
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' |
3671 |
3510 |
0.00 |
|
|
|
2 |
A1' |
2611 |
2497 |
0.00 |
|
|
|
3 |
A1' |
954 |
912 |
0.00 |
|
|
|
4 |
A1' |
867 |
829 |
0.00 |
|
|
|
5 |
A2' |
1322 |
1263 |
0.00 |
|
|
|
6 |
A2' |
1261 |
1205 |
0.00 |
|
|
|
7 |
A2' |
1053 |
1006 |
0.00 |
|
|
|
8 |
A2" |
937 |
895 |
199.35 |
|
|
|
9 |
A2" |
728 |
696 |
58.25 |
|
|
|
10 |
A2" |
399 |
382 |
22.51 |
|
|
|
11 |
E' |
3672 |
3511 |
51.82 |
|
|
|
11 |
E' |
3672 |
3511 |
51.85 |
|
|
|
12 |
E' |
2601 |
2487 |
296.19 |
|
|
|
12 |
E' |
2601 |
2487 |
297.00 |
|
|
|
13 |
E' |
1501 |
1435 |
538.24 |
|
|
|
13 |
E' |
1501 |
1435 |
538.82 |
|
|
|
14 |
E' |
1407 |
1345 |
9.46 |
|
|
|
14 |
E' |
1407 |
1345 |
9.54 |
|
|
|
15 |
E' |
1087 |
1039 |
0.04 |
|
|
|
15 |
E' |
1087 |
1039 |
0.04 |
|
|
|
16 |
E' |
949 |
908 |
0.02 |
|
|
|
16 |
E' |
949 |
908 |
0.02 |
|
|
|
17 |
E' |
526 |
503 |
0.36 |
|
|
|
17 |
E' |
526 |
503 |
0.37 |
|
|
|
18 |
E" |
923 |
882 |
0.00 |
|
|
|
18 |
E" |
923 |
882 |
0.00 |
|
|
|
19 |
E" |
718 |
687 |
0.00 |
|
|
|
19 |
E" |
718 |
687 |
0.00 |
|
|
|
20 |
E" |
283 |
271 |
0.00 |
|
|
|
20 |
E" |
283 |
271 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20570.1 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 19665.0 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.124 |
|
|
|
2 |
N |
-0.124 |
|
|
|
3 |
N |
-0.124 |
|
|
|
4 |
B |
-0.066 |
|
|
|
5 |
B |
-0.066 |
|
|
|
6 |
B |
-0.066 |
|
|
|
7 |
H |
0.157 |
|
|
|
8 |
H |
0.157 |
|
|
|
9 |
H |
0.157 |
|
|
|
10 |
H |
0.033 |
|
|
|
11 |
H |
0.033 |
|
|
|
12 |
H |
0.033 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.831 |
0.000 |
0.000 |
y |
0.000 |
-33.831 |
0.000 |
z |
0.000 |
0.000 |
-37.668 |
|
Traceless |
| x | y | z |
x |
1.918 |
0.000 |
0.000 |
y |
0.000 |
1.918 |
0.000 |
z |
0.000 |
0.000 |
-3.837 |
|
Polar |
3z2-r2 | -7.674 |
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 |
9.961 |
0.000 |
0.000 |
y |
0.000 |
9.969 |
0.000 |
z |
0.000 |
0.000 |
5.847 |
<r2> (average value of r
2) Å
2
<r2> |
133.183 |
(<r2>)1/2 |
11.540 |