Vibrational Frequencies calculated at TPSSh/6-31+G**
| 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 |
3073 |
2957 |
48.20 |
|
|
|
| 2 |
A1 |
2928 |
2818 |
234.18 |
|
|
|
| 3 |
A1 |
1520 |
1463 |
21.83 |
|
|
|
| 4 |
A1 |
1491 |
1435 |
0.07 |
|
|
|
| 5 |
A1 |
1207 |
1161 |
27.45 |
|
|
|
| 6 |
A1 |
830 |
799 |
25.91 |
|
|
|
| 7 |
A1 |
354 |
340 |
9.62 |
|
|
|
| 8 |
A2 |
3117 |
3000 |
0.00 |
|
|
|
| 9 |
A2 |
1505 |
1449 |
0.00 |
|
|
|
| 10 |
A2 |
1066 |
1026 |
0.00 |
|
|
|
| 11 |
A2 |
252 |
243 |
0.00 |
|
|
|
| 12 |
E |
3120 |
3003 |
49.90 |
|
|
|
| 12 |
E |
3120 |
3003 |
49.90 |
|
|
|
| 13 |
E |
3070 |
2955 |
39.11 |
|
|
|
| 13 |
E |
3070 |
2955 |
39.16 |
|
|
|
| 14 |
E |
2912 |
2803 |
63.85 |
|
|
|
| 14 |
E |
2912 |
2803 |
63.83 |
|
|
|
| 15 |
E |
1528 |
1470 |
9.25 |
|
|
|
| 15 |
E |
1528 |
1470 |
9.26 |
|
|
|
| 16 |
E |
1499 |
1443 |
8.32 |
|
|
|
| 16 |
E |
1499 |
1443 |
8.30 |
|
|
|
| 17 |
E |
1448 |
1394 |
1.75 |
|
|
|
| 17 |
E |
1448 |
1394 |
1.75 |
|
|
|
| 18 |
E |
1305 |
1256 |
14.23 |
|
|
|
| 18 |
E |
1305 |
1256 |
14.22 |
|
|
|
| 19 |
E |
1120 |
1078 |
8.98 |
|
|
|
| 19 |
E |
1120 |
1078 |
8.98 |
|
|
|
| 20 |
E |
1057 |
1017 |
21.01 |
|
|
|
| 20 |
E |
1057 |
1017 |
21.03 |
|
|
|
| 21 |
E |
407 |
391 |
0.00 |
|
|
|
| 21 |
E |
407 |
391 |
0.00 |
|
|
|
| 22 |
E |
270 |
259 |
0.54 |
|
|
|
| 22 |
E |
270 |
259 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26406.3 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 25416.0 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 TPSSh/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.069 |
|
|
|
| 2 |
C |
-0.396 |
|
|
|
| 3 |
C |
-0.396 |
|
|
|
| 4 |
C |
-0.396 |
|
|
|
| 5 |
H |
0.128 |
|
|
|
| 6 |
H |
0.128 |
|
|
|
| 7 |
H |
0.128 |
|
|
|
| 8 |
H |
0.145 |
|
|
|
| 9 |
H |
0.145 |
|
|
|
| 10 |
H |
0.145 |
|
|
|
| 11 |
H |
0.145 |
|
|
|
| 12 |
H |
0.145 |
|
|
|
| 13 |
H |
0.145 |
|
|
|
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 |
-0.616 |
0.616 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.295 |
0.000 |
0.000 |
| y |
0.000 |
7.295 |
0.000 |
| z |
0.000 |
0.000 |
6.718 |
<r2> (average value of r
2) Å
2
| <r2> |
90.948 |
| (<r2>)1/2 |
9.537 |