Vibrational Frequencies calculated at TPSSh/aug-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' |
3627 |
3508 |
42.31 |
|
|
|
2 |
A' |
3279 |
3172 |
2.74 |
|
|
|
3 |
A' |
3255 |
3148 |
1.60 |
|
|
|
4 |
A' |
3248 |
3142 |
5.20 |
|
|
|
5 |
A' |
1551 |
1500 |
8.21 |
|
|
|
6 |
A' |
1498 |
1449 |
20.27 |
|
|
|
7 |
A' |
1437 |
1390 |
12.83 |
|
|
|
8 |
A' |
1364 |
1320 |
5.61 |
|
|
|
9 |
A' |
1273 |
1231 |
0.28 |
|
|
|
10 |
A' |
1164 |
1126 |
3.72 |
|
|
|
11 |
A' |
1142 |
1105 |
4.17 |
|
|
|
12 |
A' |
1093 |
1057 |
19.36 |
|
|
|
13 |
A' |
1073 |
1038 |
33.71 |
|
|
|
14 |
A' |
930 |
900 |
1.44 |
|
|
|
15 |
A' |
889 |
860 |
7.17 |
|
|
|
16 |
A" |
858 |
830 |
6.99 |
|
|
|
17 |
A" |
809 |
783 |
45.25 |
|
|
|
18 |
A" |
730 |
706 |
36.68 |
|
|
|
19 |
A" |
675 |
653 |
1.52 |
|
|
|
20 |
A" |
641 |
620 |
16.47 |
|
|
|
21 |
A" |
546 |
528 |
78.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15541.2 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 15033.0 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.215 |
|
|
|
2 |
C |
0.507 |
|
|
|
3 |
C |
0.716 |
|
|
|
4 |
N |
-0.476 |
|
|
|
5 |
C |
0.399 |
|
|
|
6 |
H |
-0.115 |
|
|
|
7 |
H |
-0.176 |
|
|
|
8 |
H |
-0.341 |
|
|
|
9 |
H |
-0.299 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.138 |
3.538 |
0.000 |
3.717 |
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 |
8.696 |
-0.053 |
0.000 |
y |
-0.053 |
8.319 |
0.000 |
z |
0.000 |
0.000 |
5.043 |
<r2> (average value of r
2) Å
2
<r2> |
80.510 |
(<r2>)1/2 |
8.973 |