Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
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 |
3526 |
3403 |
0.08 |
|
|
|
2 |
A |
3439 |
3320 |
5.68 |
|
|
|
3 |
A |
3039 |
2933 |
25.61 |
|
|
|
4 |
A |
1643 |
1586 |
46.31 |
|
|
|
5 |
A |
1343 |
1296 |
1.06 |
|
|
|
6 |
A |
911 |
879 |
16.88 |
|
|
|
7 |
A |
838 |
809 |
1.83 |
|
|
|
8 |
A |
540 |
521 |
13.47 |
|
|
|
9 |
A |
296 |
285 |
54.58 |
|
|
|
10 |
E |
3527 |
3404 |
0.65 |
|
|
|
10 |
E |
3527 |
3404 |
0.65 |
|
|
|
11 |
E |
3443 |
3323 |
1.36 |
|
|
|
11 |
E |
3443 |
3323 |
1.36 |
|
|
|
12 |
E |
1651 |
1594 |
23.49 |
|
|
|
12 |
E |
1651 |
1594 |
23.50 |
|
|
|
13 |
E |
1408 |
1359 |
19.79 |
|
|
|
13 |
E |
1408 |
1359 |
19.80 |
|
|
|
14 |
E |
1201 |
1159 |
47.47 |
|
|
|
14 |
E |
1200 |
1159 |
47.47 |
|
|
|
15 |
E |
1022 |
986 |
49.96 |
|
|
|
15 |
E |
1022 |
986 |
49.98 |
|
|
|
16 |
E |
874 |
844 |
199.01 |
|
|
|
16 |
E |
874 |
844 |
199.00 |
|
|
|
17 |
E |
427 |
412 |
36.15 |
|
|
|
17 |
E |
427 |
412 |
36.14 |
|
|
|
18 |
E |
245 |
237 |
18.46 |
|
|
|
18 |
E |
245 |
237 |
18.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21584.5 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 20833.4 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.182 |
|
|
|
2 |
H |
0.154 |
|
|
|
3 |
N |
-0.509 |
|
|
|
4 |
N |
-0.509 |
|
|
|
5 |
N |
-0.509 |
|
|
|
6 |
H |
0.026 |
|
|
|
7 |
H |
0.026 |
|
|
|
8 |
H |
0.026 |
|
|
|
9 |
H |
0.037 |
|
|
|
10 |
H |
0.037 |
|
|
|
11 |
H |
0.037 |
|
|
|
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 |
-1.512 |
1.512 |
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 |
7.136 |
0.001 |
-0.000 |
y |
0.001 |
7.136 |
-0.000 |
z |
-0.000 |
-0.000 |
6.256 |
<r2> (average value of r
2) Å
2
<r2> |
82.901 |
(<r2>)1/2 |
9.105 |