Vibrational Frequencies calculated at TPSSh/TZVP
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' |
3630 |
3498 |
85.66 |
|
|
|
2 |
A' |
3281 |
3162 |
1.40 |
|
|
|
3 |
A' |
1499 |
1445 |
16.83 |
|
|
|
4 |
A' |
1446 |
1394 |
9.18 |
|
|
|
5 |
A' |
1271 |
1225 |
12.16 |
|
|
|
6 |
A' |
1256 |
1211 |
6.24 |
|
|
|
7 |
A' |
1143 |
1102 |
17.88 |
|
|
|
8 |
A' |
1049 |
1011 |
26.75 |
|
|
|
9 |
A' |
1015 |
978 |
14.69 |
|
|
|
10 |
A' |
997 |
961 |
2.05 |
|
|
|
11 |
A' |
946 |
912 |
5.75 |
|
|
|
12 |
A" |
841 |
811 |
27.32 |
|
|
|
13 |
A" |
729 |
702 |
10.74 |
|
|
|
14 |
A" |
690 |
665 |
15.94 |
|
|
|
15 |
A" |
570 |
550 |
66.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10181.6 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 9812.0 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.103 |
|
|
|
2 |
N |
-0.083 |
|
|
|
3 |
N |
-0.073 |
|
|
|
4 |
N |
-0.079 |
|
|
|
5 |
N |
-0.057 |
|
|
|
6 |
H |
0.133 |
|
|
|
7 |
H |
0.262 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.535 |
4.841 |
0.000 |
5.465 |
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 |
6.254 |
0.108 |
0.000 |
y |
0.108 |
6.199 |
0.000 |
z |
0.000 |
0.000 |
3.238 |
<r2> (average value of r
2) Å
2
<r2> |
70.522 |
(<r2>)1/2 |
8.398 |