Vibrational Frequencies calculated at BLYP/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 |
3061 |
3051 |
1.31 |
|
|
|
| 2 |
A1 |
2939 |
2930 |
15.72 |
|
|
|
| 3 |
A1 |
1546 |
1542 |
14.13 |
|
|
|
| 4 |
A1 |
1432 |
1428 |
0.12 |
|
|
|
| 5 |
A1 |
1348 |
1344 |
22.61 |
|
|
|
| 6 |
A1 |
1055 |
1052 |
5.58 |
|
|
|
| 7 |
A1 |
782 |
779 |
0.50 |
|
|
|
| 8 |
A1 |
343 |
342 |
1.27 |
|
|
|
| 9 |
A2 |
2997 |
2988 |
0.00 |
|
|
|
| 10 |
A2 |
1445 |
1441 |
0.00 |
|
|
|
| 11 |
A2 |
1049 |
1045 |
0.00 |
|
|
|
| 12 |
A2 |
463 |
461 |
0.00 |
|
|
|
| 13 |
A2 |
80 |
80 |
0.00 |
|
|
|
| 14 |
B1 |
2991 |
2982 |
35.44 |
|
|
|
| 15 |
B1 |
1465 |
1461 |
18.11 |
|
|
|
| 16 |
B1 |
898 |
895 |
2.51 |
|
|
|
| 17 |
B1 |
157 |
157 |
0.08 |
|
|
|
| 18 |
B2 |
3060 |
3050 |
33.89 |
|
|
|
| 19 |
B2 |
2938 |
2929 |
2.15 |
|
|
|
| 20 |
B2 |
1426 |
1421 |
10.38 |
|
|
|
| 21 |
B2 |
1339 |
1335 |
1.65 |
|
|
|
| 22 |
B2 |
1136 |
1133 |
18.10 |
|
|
|
| 23 |
B2 |
850 |
848 |
27.26 |
|
|
|
| 24 |
B2 |
599 |
597 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17698.0 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 17644.9 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 BLYP/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.099 |
|
|
|
| 2 |
N |
-0.099 |
|
|
|
| 3 |
C |
-0.181 |
|
|
|
| 4 |
C |
-0.181 |
|
|
|
| 5 |
H |
0.105 |
|
|
|
| 6 |
H |
0.105 |
|
|
|
| 7 |
H |
0.088 |
|
|
|
| 8 |
H |
0.088 |
|
|
|
| 9 |
H |
0.088 |
|
|
|
| 10 |
H |
0.088 |
|
|
|
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 |
2.992 |
2.992 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.933 |
0.000 |
0.000 |
| y |
0.000 |
-24.028 |
0.000 |
| z |
0.000 |
0.000 |
-29.219 |
|
| Traceless |
| | x | y | z |
| x |
1.691 |
0.000 |
0.000 |
| y |
0.000 |
3.048 |
0.000 |
| z |
0.000 |
0.000 |
-4.739 |
|
| Polar |
| 3z2-r2 | -9.477 |
| x2-y2 | -0.905 |
| 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 |
4.800 |
0.000 |
0.000 |
| y |
0.000 |
8.278 |
0.000 |
| z |
0.000 |
0.000 |
5.925 |
<r2> (average value of r
2) Å
2
| <r2> |
81.754 |
| (<r2>)1/2 |
9.042 |