Vibrational Frequencies calculated at TPSSh/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3155 |
3041 |
10.67 |
|
|
|
2 |
A' |
3016 |
2906 |
47.68 |
|
|
|
3 |
A' |
2226 |
2145 |
488.35 |
|
|
|
4 |
A' |
1504 |
1449 |
15.02 |
|
|
|
5 |
A' |
1459 |
1406 |
10.58 |
|
|
|
6 |
A' |
1332 |
1284 |
126.64 |
|
|
|
7 |
A' |
1148 |
1107 |
12.73 |
|
|
|
8 |
A' |
906 |
873 |
17.89 |
|
|
|
9 |
A' |
656 |
632 |
11.14 |
|
|
|
10 |
A' |
243 |
234 |
6.60 |
|
|
|
11 |
A" |
3077 |
2965 |
33.73 |
|
|
|
12 |
A" |
1507 |
1452 |
7.04 |
|
|
|
13 |
A" |
1105 |
1065 |
0.46 |
|
|
|
14 |
A" |
549 |
529 |
10.13 |
|
|
|
15 |
A" |
115 |
111 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10998.4 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 10599.2 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 TPSSh/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.265 |
|
|
|
2 |
N |
-0.319 |
|
|
|
3 |
N |
0.481 |
|
|
|
4 |
N |
-0.291 |
|
|
|
5 |
H |
0.146 |
|
|
|
6 |
H |
0.123 |
|
|
|
7 |
H |
0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.764 |
-2.383 |
0.000 |
2.503 |
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 |
4.168 |
-1.460 |
0.000 |
y |
-1.460 |
7.857 |
0.000 |
z |
0.000 |
0.000 |
3.370 |
<r2> (average value of r
2) Å
2
<r2> |
74.643 |
(<r2>)1/2 |
8.640 |