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' |
3160 |
3073 |
10.70 |
|
|
|
2 |
A' |
3012 |
2929 |
48.87 |
|
|
|
3 |
A' |
2238 |
2176 |
403.38 |
|
|
|
4 |
A' |
1483 |
1442 |
13.44 |
|
|
|
5 |
A' |
1433 |
1394 |
10.42 |
|
|
|
6 |
A' |
1337 |
1300 |
111.02 |
|
|
|
7 |
A' |
1138 |
1107 |
13.98 |
|
|
|
8 |
A' |
924 |
898 |
18.40 |
|
|
|
9 |
A' |
660 |
642 |
9.61 |
|
|
|
10 |
A' |
245 |
239 |
6.19 |
|
|
|
11 |
A" |
3082 |
2997 |
34.15 |
|
|
|
12 |
A" |
1482 |
1441 |
5.50 |
|
|
|
13 |
A" |
1089 |
1059 |
0.27 |
|
|
|
14 |
A" |
566 |
551 |
10.27 |
|
|
|
15 |
A" |
109 |
106 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10978.5 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 10675.5 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 |
C |
0.050 |
|
|
|
2 |
N |
-0.308 |
|
|
|
3 |
N |
0.290 |
|
|
|
4 |
N |
-0.200 |
|
|
|
5 |
H |
0.060 |
|
|
|
6 |
H |
0.053 |
|
|
|
7 |
H |
0.053 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.656 |
-2.189 |
0.000 |
2.285 |
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 |
3.630 |
-1.262 |
0.000 |
y |
-1.262 |
7.416 |
0.000 |
z |
0.000 |
0.000 |
2.840 |
<r2> (average value of r
2) Å
2
<r2> |
74.759 |
(<r2>)1/2 |
8.646 |