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 |
A1 |
3215 |
3126 |
17.70 |
|
|
|
2 |
A1 |
3060 |
2975 |
0.03 |
|
|
|
3 |
A1 |
1708 |
1661 |
17.08 |
|
|
|
4 |
A1 |
1408 |
1369 |
0.26 |
|
|
|
5 |
A1 |
1372 |
1334 |
24.78 |
|
|
|
6 |
A1 |
1262 |
1227 |
6.00 |
|
|
|
7 |
A1 |
1033 |
1005 |
1.42 |
|
|
|
8 |
A1 |
918 |
893 |
14.61 |
|
|
|
9 |
A2 |
1130 |
1099 |
0.00 |
|
|
|
10 |
A2 |
915 |
890 |
0.00 |
|
|
|
11 |
A2 |
539 |
524 |
0.00 |
|
|
|
12 |
B1 |
3103 |
3017 |
0.04 |
|
|
|
13 |
B1 |
994 |
967 |
19.67 |
|
|
|
14 |
B1 |
817 |
795 |
4.00 |
|
|
|
15 |
B1 |
361 |
351 |
35.30 |
|
|
|
16 |
B2 |
3198 |
3109 |
11.31 |
|
|
|
17 |
B2 |
1772 |
1723 |
0.62 |
|
|
|
18 |
B2 |
1384 |
1346 |
40.86 |
|
|
|
19 |
B2 |
1225 |
1191 |
1.04 |
|
|
|
20 |
B2 |
1081 |
1051 |
26.41 |
|
|
|
21 |
B2 |
919 |
894 |
79.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15707.4 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 15273.8 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 |
0.201 |
|
|
|
2 |
N |
-0.234 |
|
|
|
3 |
N |
-0.234 |
|
|
|
4 |
C |
0.030 |
|
|
|
5 |
C |
0.030 |
|
|
|
6 |
H |
0.082 |
|
|
|
7 |
H |
0.082 |
|
|
|
8 |
H |
0.021 |
|
|
|
9 |
H |
0.021 |
|
|
|
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 |
-0.472 |
0.472 |
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 |
3.584 |
0.000 |
0.000 |
y |
0.000 |
5.265 |
0.000 |
z |
0.000 |
0.000 |
8.070 |
<r2> (average value of r
2) Å
2
<r2> |
77.221 |
(<r2>)1/2 |
8.788 |