Vibrational Frequencies calculated at TPSSh/cc-pVDZ
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' |
3618 |
3518 |
43.89 |
|
|
|
2 |
A' |
3278 |
3187 |
2.66 |
|
|
|
3 |
A' |
3251 |
3161 |
1.87 |
|
|
|
4 |
A' |
3244 |
3154 |
6.53 |
|
|
|
5 |
A' |
1556 |
1513 |
9.17 |
|
|
|
6 |
A' |
1508 |
1466 |
17.43 |
|
|
|
7 |
A' |
1445 |
1405 |
10.33 |
|
|
|
8 |
A' |
1367 |
1330 |
6.20 |
|
|
|
9 |
A' |
1268 |
1233 |
0.57 |
|
|
|
10 |
A' |
1173 |
1141 |
4.14 |
|
|
|
11 |
A' |
1141 |
1109 |
3.30 |
|
|
|
12 |
A' |
1091 |
1061 |
21.62 |
|
|
|
13 |
A' |
1074 |
1044 |
30.74 |
|
|
|
14 |
A' |
929 |
904 |
1.94 |
|
|
|
15 |
A' |
889 |
865 |
8.87 |
|
|
|
16 |
A" |
857 |
834 |
5.63 |
|
|
|
17 |
A" |
801 |
779 |
38.80 |
|
|
|
18 |
A" |
724 |
704 |
24.43 |
|
|
|
19 |
A" |
678 |
659 |
1.21 |
|
|
|
20 |
A" |
643 |
625 |
14.44 |
|
|
|
21 |
A" |
519 |
505 |
76.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15526.8 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 15098.2 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.097 |
|
|
|
2 |
C |
0.153 |
|
|
|
3 |
C |
0.019 |
|
|
|
4 |
N |
-0.249 |
|
|
|
5 |
C |
0.024 |
|
|
|
6 |
H |
0.100 |
|
|
|
7 |
H |
0.029 |
|
|
|
8 |
H |
0.017 |
|
|
|
9 |
H |
0.004 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.012 |
3.506 |
0.000 |
3.649 |
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 |
7.450 |
-0.237 |
0.000 |
y |
-0.237 |
7.048 |
0.000 |
z |
0.000 |
0.000 |
2.973 |
<r2> (average value of r
2) Å
2
<r2> |
80.056 |
(<r2>)1/2 |
8.947 |