Vibrational Frequencies calculated at BLYP/cc-pVDZ
| 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' |
3356 |
3362 |
2.31 |
|
|
|
| 2 |
A' |
3012 |
3017 |
37.41 |
|
|
|
| 3 |
A' |
2960 |
2965 |
57.46 |
|
|
|
| 4 |
A' |
2821 |
2826 |
187.57 |
|
|
|
| 5 |
A' |
1451 |
1453 |
0.39 |
|
|
|
| 6 |
A' |
1425 |
1428 |
6.66 |
|
|
|
| 7 |
A' |
1409 |
1411 |
2.06 |
|
|
|
| 8 |
A' |
1224 |
1226 |
0.14 |
|
|
|
| 9 |
A' |
1139 |
1141 |
7.12 |
|
|
|
| 10 |
A' |
921 |
923 |
0.32 |
|
|
|
| 11 |
A' |
772 |
773 |
104.41 |
|
|
|
| 12 |
A' |
375 |
375 |
4.56 |
|
|
|
| 13 |
A' |
269 |
269 |
2.14 |
|
|
|
| 14 |
A" |
3012 |
3017 |
30.24 |
|
|
|
| 15 |
A" |
2960 |
2965 |
27.48 |
|
|
|
| 16 |
A" |
2812 |
2817 |
57.39 |
|
|
|
| 17 |
A" |
1460 |
1463 |
7.80 |
|
|
|
| 18 |
A" |
1420 |
1423 |
5.09 |
|
|
|
| 19 |
A" |
1406 |
1408 |
7.45 |
|
|
|
| 20 |
A" |
1383 |
1385 |
9.12 |
|
|
|
| 21 |
A" |
1125 |
1127 |
30.32 |
|
|
|
| 22 |
A" |
1056 |
1057 |
0.41 |
|
|
|
| 23 |
A" |
998 |
999 |
8.63 |
|
|
|
| 24 |
A" |
240 |
241 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19503.1 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 19534.3 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-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.172 |
|
|
|
| 2 |
H |
0.064 |
|
|
|
| 3 |
C |
0.057 |
|
|
|
| 4 |
C |
0.057 |
|
|
|
| 5 |
H |
-0.017 |
|
|
|
| 6 |
H |
-0.017 |
|
|
|
| 7 |
H |
0.012 |
|
|
|
| 8 |
H |
0.012 |
|
|
|
| 9 |
H |
0.002 |
|
|
|
| 10 |
H |
0.002 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.786 |
-0.179 |
0.000 |
0.806 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.900 |
-1.956 |
0.000 |
| y |
-1.956 |
-21.399 |
0.000 |
| z |
0.000 |
0.000 |
-20.097 |
|
| Traceless |
| | x | y | z |
| x |
-0.152 |
-1.956 |
0.000 |
| y |
-1.956 |
-0.901 |
0.000 |
| z |
0.000 |
0.000 |
1.053 |
|
| Polar |
| 3z2-r2 | 2.105 |
| x2-y2 | 0.499 |
| xy | -1.956 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.439 |
-0.097 |
0.000 |
| y |
-0.097 |
4.719 |
0.000 |
| z |
0.000 |
0.000 |
5.765 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |