Vibrational Frequencies calculated at BLYP/6-31G
| 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 |
3154 |
3130 |
7.87 |
|
|
|
| 2 |
A1 |
3134 |
3111 |
8.37 |
|
|
|
| 3 |
A1 |
1547 |
1535 |
6.11 |
|
|
|
| 4 |
A1 |
1422 |
1411 |
4.70 |
|
|
|
| 5 |
A1 |
1184 |
1175 |
0.05 |
|
|
|
| 6 |
A1 |
1114 |
1105 |
1.63 |
|
|
|
| 7 |
A1 |
1025 |
1017 |
1.63 |
|
|
|
| 8 |
A1 |
879 |
872 |
5.84 |
|
|
|
| 9 |
A1 |
666 |
661 |
1.59 |
|
|
|
| 10 |
A2 |
1000 |
992 |
0.00 |
|
|
|
| 11 |
A2 |
926 |
918 |
0.00 |
|
|
|
| 12 |
A2 |
740 |
734 |
0.00 |
|
|
|
| 13 |
A2 |
358 |
356 |
0.00 |
|
|
|
| 14 |
B1 |
961 |
954 |
0.10 |
|
|
|
| 15 |
B1 |
747 |
741 |
37.38 |
|
|
|
| 16 |
B1 |
350 |
348 |
9.54 |
|
|
|
| 17 |
B2 |
3144 |
3120 |
39.20 |
|
|
|
| 18 |
B2 |
3123 |
3099 |
0.02 |
|
|
|
| 19 |
B2 |
1529 |
1517 |
4.74 |
|
|
|
| 20 |
B2 |
1406 |
1396 |
14.68 |
|
|
|
| 21 |
B2 |
1267 |
1257 |
2.05 |
|
|
|
| 22 |
B2 |
1061 |
1053 |
2.60 |
|
|
|
| 23 |
B2 |
1009 |
1001 |
0.07 |
|
|
|
| 24 |
B2 |
623 |
619 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16183.5 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 16060.5 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/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.066 |
|
|
|
| 2 |
C |
-0.066 |
|
|
|
| 3 |
C |
0.008 |
|
|
|
| 4 |
C |
0.008 |
|
|
|
| 5 |
H |
0.128 |
|
|
|
| 6 |
H |
0.128 |
|
|
|
| 7 |
H |
0.141 |
|
|
|
| 8 |
H |
0.141 |
|
|
|
| 9 |
N |
-0.210 |
|
|
|
| 10 |
N |
-0.210 |
|
|
|
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 |
4.508 |
4.508 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.638 |
0.000 |
0.000 |
| y |
0.000 |
-29.881 |
0.000 |
| z |
0.000 |
0.000 |
-38.785 |
|
| Traceless |
| | x | y | z |
| x |
-1.305 |
0.000 |
0.000 |
| y |
0.000 |
7.330 |
0.000 |
| z |
0.000 |
0.000 |
-6.025 |
|
| Polar |
| 3z2-r2 | -12.050 |
| x2-y2 | -5.757 |
| 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 |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
119.744 |
| (<r2>)1/2 |
10.943 |