Vibrational Frequencies calculated at BLYP/STO-3G
| 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 |
3376 |
3124 |
0.00 |
|
|
|
| 2 |
A1 |
3179 |
2941 |
0.13 |
|
|
|
| 3 |
A1 |
1590 |
1471 |
0.66 |
|
|
|
| 4 |
A1 |
1473 |
1363 |
6.47 |
|
|
|
| 5 |
A1 |
1370 |
1268 |
5.38 |
|
|
|
| 6 |
A1 |
1071 |
991 |
6.03 |
|
|
|
| 7 |
A1 |
817 |
756 |
3.48 |
|
|
|
| 8 |
A1 |
340 |
314 |
0.22 |
|
|
|
| 9 |
A2 |
3350 |
3100 |
0.00 |
|
|
|
| 10 |
A2 |
1602 |
1483 |
0.00 |
|
|
|
| 11 |
A2 |
1055 |
976 |
0.00 |
|
|
|
| 12 |
A2 |
417 |
386 |
0.00 |
|
|
|
| 13 |
A2 |
104 |
96 |
0.00 |
|
|
|
| 14 |
B1 |
3346 |
3096 |
2.69 |
|
|
|
| 15 |
B1 |
1618 |
1497 |
12.68 |
|
|
|
| 16 |
B1 |
936 |
866 |
0.33 |
|
|
|
| 17 |
B1 |
196 |
181 |
0.03 |
|
|
|
| 18 |
B2 |
3376 |
3123 |
1.54 |
|
|
|
| 19 |
B2 |
3178 |
2940 |
2.34 |
|
|
|
| 20 |
B2 |
1586 |
1467 |
4.82 |
|
|
|
| 21 |
B2 |
1431 |
1324 |
6.81 |
|
|
|
| 22 |
B2 |
1152 |
1066 |
9.56 |
|
|
|
| 23 |
B2 |
880 |
814 |
19.20 |
|
|
|
| 24 |
B2 |
574 |
531 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19008.8 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 17587.0 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 BLYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.089 |
|
|
|
| 2 |
N |
-0.089 |
|
|
|
| 3 |
C |
-0.173 |
|
|
|
| 4 |
C |
-0.173 |
|
|
|
| 5 |
H |
0.091 |
|
|
|
| 6 |
H |
0.091 |
|
|
|
| 7 |
H |
0.085 |
|
|
|
| 8 |
H |
0.085 |
|
|
|
| 9 |
H |
0.085 |
|
|
|
| 10 |
H |
0.085 |
|
|
|
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 |
-2.858 |
2.858 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.768 |
0.000 |
0.000 |
| y |
0.000 |
-22.640 |
0.000 |
| z |
0.000 |
0.000 |
-26.371 |
|
| Traceless |
| | x | y | z |
| x |
1.738 |
0.000 |
0.000 |
| y |
0.000 |
1.929 |
0.000 |
| z |
0.000 |
0.000 |
-3.667 |
|
| Polar |
| 3z2-r2 | -7.334 |
| x2-y2 | -0.128 |
| 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 |
2.036 |
0.000 |
0.000 |
| y |
0.000 |
4.730 |
0.000 |
| z |
0.000 |
0.000 |
2.633 |
<r2> (average value of r
2) Å
2
| <r2> |
85.162 |
| (<r2>)1/2 |
9.228 |