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 |
2991 |
2968 |
44.61 |
|
|
|
| 2 |
A1 |
2845 |
2823 |
205.45 |
|
|
|
| 3 |
A1 |
1479 |
1468 |
13.51 |
|
|
|
| 4 |
A1 |
1456 |
1445 |
0.82 |
|
|
|
| 5 |
A1 |
1178 |
1169 |
12.44 |
|
|
|
| 6 |
A1 |
796 |
790 |
19.42 |
|
|
|
| 7 |
A1 |
347 |
345 |
8.77 |
|
|
|
| 8 |
A2 |
3030 |
3006 |
0.00 |
|
|
|
| 9 |
A2 |
1466 |
1454 |
0.00 |
|
|
|
| 10 |
A2 |
1045 |
1037 |
0.00 |
|
|
|
| 11 |
A2 |
260 |
258 |
0.00 |
|
|
|
| 12 |
E |
3035 |
3011 |
53.02 |
|
|
|
| 12 |
E |
3035 |
3011 |
53.03 |
|
|
|
| 13 |
E |
2986 |
2963 |
35.93 |
|
|
|
| 13 |
E |
2986 |
2963 |
35.95 |
|
|
|
| 14 |
E |
2826 |
2804 |
54.54 |
|
|
|
| 14 |
E |
2826 |
2804 |
54.55 |
|
|
|
| 15 |
E |
1488 |
1476 |
4.08 |
|
|
|
| 15 |
E |
1488 |
1476 |
4.08 |
|
|
|
| 16 |
E |
1455 |
1444 |
11.14 |
|
|
|
| 16 |
E |
1455 |
1444 |
11.15 |
|
|
|
| 17 |
E |
1414 |
1403 |
4.27 |
|
|
|
| 17 |
E |
1414 |
1403 |
4.27 |
|
|
|
| 18 |
E |
1264 |
1254 |
9.47 |
|
|
|
| 18 |
E |
1264 |
1254 |
9.47 |
|
|
|
| 19 |
E |
1094 |
1085 |
8.57 |
|
|
|
| 19 |
E |
1094 |
1085 |
8.56 |
|
|
|
| 20 |
E |
1023 |
1015 |
24.04 |
|
|
|
| 20 |
E |
1023 |
1015 |
24.04 |
|
|
|
| 21 |
E |
411 |
408 |
0.01 |
|
|
|
| 21 |
E |
411 |
408 |
0.01 |
|
|
|
| 22 |
E |
269 |
267 |
0.68 |
|
|
|
| 22 |
E |
269 |
267 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25708.6 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 25510.6 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 |
N |
-0.346 |
|
|
|
| 2 |
C |
-0.132 |
|
|
|
| 3 |
C |
-0.132 |
|
|
|
| 4 |
C |
-0.132 |
|
|
|
| 5 |
H |
0.064 |
|
|
|
| 6 |
H |
0.064 |
|
|
|
| 7 |
H |
0.064 |
|
|
|
| 8 |
H |
0.092 |
|
|
|
| 9 |
H |
0.092 |
|
|
|
| 10 |
H |
0.092 |
|
|
|
| 11 |
H |
0.092 |
|
|
|
| 12 |
H |
0.092 |
|
|
|
| 13 |
H |
0.092 |
|
|
|
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 |
-0.521 |
0.521 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.174 |
0.000 |
0.000 |
| y |
0.000 |
-26.174 |
0.000 |
| z |
0.000 |
0.000 |
-29.550 |
|
| Traceless |
| | x | y | z |
| x |
1.688 |
0.000 |
0.000 |
| y |
0.000 |
1.688 |
0.000 |
| z |
0.000 |
0.000 |
-3.376 |
|
| Polar |
| 3z2-r2 | -6.753 |
| x2-y2 | 0.000 |
| 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> |
91.914 |
| (<r2>)1/2 |
9.587 |