Vibrational Frequencies calculated at B1B95/6-31G*
| 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 |
3107 |
2950 |
47.87 |
|
|
|
| 2 |
A1 |
2968 |
2818 |
176.65 |
|
|
|
| 3 |
A1 |
1532 |
1454 |
23.14 |
|
|
|
| 4 |
A1 |
1507 |
1431 |
0.19 |
|
|
|
| 5 |
A1 |
1223 |
1161 |
17.23 |
|
|
|
| 6 |
A1 |
868 |
824 |
21.60 |
|
|
|
| 7 |
A1 |
342 |
325 |
7.92 |
|
|
|
| 8 |
A2 |
3152 |
2993 |
0.00 |
|
|
|
| 9 |
A2 |
1518 |
1441 |
0.00 |
|
|
|
| 10 |
A2 |
1080 |
1025 |
0.00 |
|
|
|
| 11 |
A2 |
264 |
250 |
0.00 |
|
|
|
| 12 |
E |
3156 |
2996 |
45.05 |
|
|
|
| 12 |
E |
3156 |
2996 |
44.99 |
|
|
|
| 13 |
E |
3105 |
2948 |
33.39 |
|
|
|
| 13 |
E |
3105 |
2948 |
33.30 |
|
|
|
| 14 |
E |
2956 |
2806 |
47.19 |
|
|
|
| 14 |
E |
2956 |
2806 |
47.15 |
|
|
|
| 15 |
E |
1541 |
1463 |
8.00 |
|
|
|
| 15 |
E |
1541 |
1463 |
8.00 |
|
|
|
| 16 |
E |
1510 |
1433 |
11.03 |
|
|
|
| 16 |
E |
1510 |
1433 |
11.00 |
|
|
|
| 17 |
E |
1464 |
1390 |
1.30 |
|
|
|
| 17 |
E |
1464 |
1390 |
1.31 |
|
|
|
| 18 |
E |
1336 |
1269 |
15.40 |
|
|
|
| 18 |
E |
1336 |
1269 |
15.42 |
|
|
|
| 19 |
E |
1136 |
1078 |
10.99 |
|
|
|
| 19 |
E |
1136 |
1078 |
10.99 |
|
|
|
| 20 |
E |
1089 |
1034 |
17.27 |
|
|
|
| 20 |
E |
1089 |
1034 |
17.26 |
|
|
|
| 21 |
E |
420 |
399 |
0.03 |
|
|
|
| 21 |
E |
420 |
399 |
0.03 |
|
|
|
| 22 |
E |
274 |
261 |
0.68 |
|
|
|
| 22 |
E |
274 |
260 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26767.3 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 25410.2 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 B1B95/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.378 |
|
|
|
| 2 |
C |
-0.335 |
|
|
|
| 3 |
C |
-0.335 |
|
|
|
| 4 |
C |
-0.335 |
|
|
|
| 5 |
H |
0.130 |
|
|
|
| 6 |
H |
0.130 |
|
|
|
| 7 |
H |
0.130 |
|
|
|
| 8 |
H |
0.166 |
|
|
|
| 9 |
H |
0.166 |
|
|
|
| 10 |
H |
0.166 |
|
|
|
| 11 |
H |
0.166 |
|
|
|
| 12 |
H |
0.166 |
|
|
|
| 13 |
H |
0.166 |
|
|
|
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 |
-0.608 |
0.608 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-25.812 |
0.000 |
0.000 |
| y |
0.000 |
-25.812 |
0.000 |
| z |
0.000 |
0.000 |
-29.290 |
|
| Traceless |
| | x | y | z |
| x |
1.739 |
0.000 |
0.000 |
| y |
0.000 |
1.739 |
0.000 |
| z |
0.000 |
0.000 |
-3.478 |
|
| Polar |
| 3z2-r2 | -6.956 |
| 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 |
6.322 |
0.000 |
0.000 |
| y |
0.000 |
6.321 |
0.000 |
| z |
0.000 |
0.000 |
5.375 |
<r2> (average value of r
2) Å
2
| <r2> |
89.357 |
| (<r2>)1/2 |
9.453 |