Vibrational Frequencies calculated at B3PW91/aug-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 |
A |
3623 |
3497 |
2.20 |
|
|
|
2 |
A |
3529 |
3406 |
0.15 |
|
|
|
3 |
A |
3142 |
3032 |
0.05 |
|
|
|
4 |
A |
1755 |
1694 |
0.51 |
|
|
|
5 |
A |
1638 |
1581 |
17.50 |
|
|
|
6 |
A |
1332 |
1286 |
0.45 |
|
|
|
7 |
A |
1280 |
1236 |
0.01 |
|
|
|
8 |
A |
1030 |
994 |
0.17 |
|
|
|
9 |
A |
932 |
900 |
68.09 |
|
|
|
10 |
A |
767 |
740 |
136.41 |
|
|
|
11 |
A |
552 |
533 |
2.29 |
|
|
|
12 |
A |
329 |
318 |
4.23 |
|
|
|
13 |
A |
240 |
232 |
14.93 |
|
|
|
14 |
B |
3622 |
3496 |
9.65 |
|
|
|
15 |
B |
3527 |
3404 |
3.87 |
|
|
|
16 |
B |
3146 |
3037 |
43.85 |
|
|
|
17 |
B |
1644 |
1587 |
52.81 |
|
|
|
18 |
B |
1389 |
1340 |
9.87 |
|
|
|
19 |
B |
1180 |
1138 |
133.13 |
|
|
|
20 |
B |
1119 |
1080 |
1.42 |
|
|
|
21 |
B |
817 |
788 |
50.13 |
|
|
|
22 |
B |
711 |
686 |
301.52 |
|
|
|
23 |
B |
343 |
331 |
33.49 |
|
|
|
24 |
B |
246 |
237 |
94.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18948.0 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 18286.7 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 B3PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.125 |
|
|
|
2 |
C |
-0.125 |
|
|
|
3 |
N |
-0.394 |
|
|
|
4 |
N |
-0.394 |
|
|
|
5 |
H |
0.406 |
|
|
|
6 |
H |
0.406 |
|
|
|
7 |
H |
0.070 |
|
|
|
8 |
H |
0.070 |
|
|
|
9 |
H |
0.043 |
|
|
|
10 |
H |
0.043 |
|
|
|
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 |
1.969 |
1.969 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.880 |
-1.324 |
0.000 |
y |
-1.324 |
-22.963 |
0.000 |
z |
0.000 |
0.000 |
-28.695 |
|
Traceless |
| x | y | z |
x |
4.949 |
-1.324 |
0.000 |
y |
-1.324 |
1.825 |
0.000 |
z |
0.000 |
0.000 |
-6.774 |
|
Polar |
3z2-r2 | -13.547 |
x2-y2 | 2.083 |
xy | -1.324 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.298 |
-0.025 |
0.000 |
y |
-0.025 |
10.172 |
0.000 |
z |
0.000 |
0.000 |
5.244 |
<r2> (average value of r
2) Å
2
<r2> |
97.651 |
(<r2>)1/2 |
9.882 |