Vibrational Frequencies calculated at B3LYP/cc-pVQZ
| 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 |
3512 |
3402 |
0.61 |
|
|
|
| 2 |
A |
3089 |
2992 |
2.23 |
|
|
|
| 3 |
A |
3047 |
2952 |
2.80 |
|
|
|
| 4 |
A |
2978 |
2885 |
125.05 |
|
|
|
| 5 |
A |
1546 |
1497 |
1.27 |
|
|
|
| 6 |
A |
1517 |
1470 |
0.61 |
|
|
|
| 7 |
A |
1490 |
1444 |
0.01 |
|
|
|
| 8 |
A |
1449 |
1404 |
0.01 |
|
|
|
| 9 |
A |
1252 |
1213 |
10.38 |
|
|
|
| 10 |
A |
1143 |
1107 |
0.17 |
|
|
|
| 11 |
A |
1120 |
1085 |
2.66 |
|
|
|
| 12 |
A |
930 |
901 |
14.91 |
|
|
|
| 13 |
A |
709 |
687 |
141.50 |
|
|
|
| 14 |
A |
336 |
326 |
10.56 |
|
|
|
| 15 |
A |
291 |
282 |
0.30 |
|
|
|
| 16 |
A |
175 |
169 |
0.27 |
|
|
|
| 17 |
B |
3530 |
3420 |
1.68 |
|
|
|
| 18 |
B |
3088 |
2992 |
52.53 |
|
|
|
| 19 |
B |
3047 |
2952 |
67.35 |
|
|
|
| 20 |
B |
2962 |
2870 |
9.22 |
|
|
|
| 21 |
B |
1520 |
1472 |
12.45 |
|
|
|
| 22 |
B |
1482 |
1435 |
14.49 |
|
|
|
| 23 |
B |
1459 |
1414 |
0.17 |
|
|
|
| 24 |
B |
1437 |
1392 |
0.18 |
|
|
|
| 25 |
B |
1172 |
1135 |
3.06 |
|
|
|
| 26 |
B |
1131 |
1096 |
15.48 |
|
|
|
| 27 |
B |
1012 |
980 |
0.16 |
|
|
|
| 28 |
B |
734 |
711 |
34.99 |
|
|
|
| 29 |
B |
505 |
490 |
2.69 |
|
|
|
| 30 |
B |
215 |
208 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23937.3 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 23190.4 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 B3LYP/cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.222 |
|
|
|
| 2 |
N |
-0.222 |
|
|
|
| 3 |
C |
-0.091 |
|
|
|
| 4 |
C |
-0.091 |
|
|
|
| 5 |
H |
0.131 |
|
|
|
| 6 |
H |
0.131 |
|
|
|
| 7 |
H |
0.092 |
|
|
|
| 8 |
H |
0.027 |
|
|
|
| 9 |
H |
0.063 |
|
|
|
| 10 |
H |
0.092 |
|
|
|
| 11 |
H |
0.027 |
|
|
|
| 12 |
H |
0.063 |
|
|
|
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 |
1.419 |
1.419 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.325 |
-1.646 |
0.000 |
| y |
-1.646 |
-26.256 |
0.000 |
| z |
0.000 |
0.000 |
-29.946 |
|
| Traceless |
| | x | y | z |
| x |
3.776 |
-1.646 |
0.000 |
| y |
-1.646 |
0.879 |
0.000 |
| z |
0.000 |
0.000 |
-4.655 |
|
| Polar |
| 3z2-r2 | -9.310 |
| x2-y2 | 1.931 |
| xy | -1.646 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.059 |
-0.112 |
0.000 |
| y |
-0.112 |
7.768 |
0.000 |
| z |
0.000 |
0.000 |
6.427 |
<r2> (average value of r
2) Å
2
| <r2> |
92.482 |
| (<r2>)1/2 |
9.617 |