Vibrational Frequencies calculated at TPSSh/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 |
3657 |
3508 |
44.76 |
|
|
|
2 |
A1 |
3289 |
3155 |
0.16 |
|
|
|
3 |
A1 |
3266 |
3133 |
10.18 |
|
|
|
4 |
A1 |
1520 |
1459 |
9.18 |
|
|
|
5 |
A1 |
1443 |
1384 |
4.16 |
|
|
|
6 |
A1 |
1180 |
1132 |
2.38 |
|
|
|
7 |
A1 |
1109 |
1064 |
6.34 |
|
|
|
8 |
A1 |
1048 |
1006 |
27.51 |
|
|
|
9 |
A1 |
889 |
852 |
0.13 |
|
|
|
10 |
A2 |
865 |
830 |
0.00 |
|
|
|
11 |
A2 |
661 |
634 |
0.00 |
|
|
|
12 |
A2 |
623 |
598 |
0.00 |
|
|
|
13 |
B1 |
812 |
779 |
8.54 |
|
|
|
14 |
B1 |
731 |
701 |
127.10 |
|
|
|
15 |
B1 |
637 |
611 |
1.83 |
|
|
|
16 |
B1 |
449 |
431 |
75.09 |
|
|
|
17 |
B2 |
3283 |
3150 |
11.98 |
|
|
|
18 |
B2 |
3254 |
3122 |
3.64 |
|
|
|
19 |
B2 |
1596 |
1531 |
3.93 |
|
|
|
20 |
B2 |
1476 |
1416 |
7.40 |
|
|
|
21 |
B2 |
1321 |
1267 |
1.76 |
|
|
|
22 |
B2 |
1174 |
1126 |
2.22 |
|
|
|
23 |
B2 |
1081 |
1037 |
23.45 |
|
|
|
24 |
B2 |
867 |
832 |
1.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18113.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 17378.4 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.572 |
|
|
|
2 |
H |
0.344 |
|
|
|
3 |
C |
0.010 |
|
|
|
4 |
C |
0.010 |
|
|
|
5 |
C |
-0.209 |
|
|
|
6 |
C |
-0.209 |
|
|
|
7 |
H |
0.164 |
|
|
|
8 |
H |
0.164 |
|
|
|
9 |
H |
0.149 |
|
|
|
10 |
H |
0.149 |
|
|
|
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 |
1.920 |
1.920 |
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 |
2.680 |
0.000 |
0.000 |
y |
0.000 |
7.866 |
0.000 |
z |
0.000 |
0.000 |
7.719 |
<r2> (average value of r
2) Å
2
<r2> |
85.357 |
(<r2>)1/2 |
9.239 |