Vibrational Frequencies calculated at TPSSh/6-311G**
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' |
3205 |
3205 |
14.84 |
|
|
|
2 |
A' |
3180 |
3180 |
11.77 |
|
|
|
3 |
A' |
3034 |
3034 |
2.29 |
|
|
|
4 |
A' |
1642 |
1642 |
43.14 |
|
|
|
5 |
A' |
1539 |
1539 |
9.33 |
|
|
|
6 |
A' |
1407 |
1407 |
21.58 |
|
|
|
7 |
A' |
1319 |
1319 |
24.06 |
|
|
|
8 |
A' |
1301 |
1301 |
5.33 |
|
|
|
9 |
A' |
1255 |
1255 |
7.35 |
|
|
|
10 |
A' |
1027 |
1027 |
60.58 |
|
|
|
11 |
A' |
992 |
992 |
11.35 |
|
|
|
12 |
A' |
938 |
938 |
3.90 |
|
|
|
13 |
A' |
873 |
873 |
3.67 |
|
|
|
14 |
A' |
872 |
872 |
12.59 |
|
|
|
15 |
A" |
3065 |
3065 |
2.54 |
|
|
|
16 |
A" |
1157 |
1157 |
0.36 |
|
|
|
17 |
A" |
1001 |
1001 |
15.74 |
|
|
|
18 |
A" |
959 |
959 |
1.16 |
|
|
|
19 |
A" |
746 |
746 |
6.50 |
|
|
|
20 |
A" |
561 |
561 |
20.94 |
|
|
|
21 |
A" |
360 |
360 |
7.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15215.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15215.7 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.292 |
|
|
|
2 |
C |
0.153 |
|
|
|
3 |
N |
-0.310 |
|
|
|
4 |
C |
-0.118 |
|
|
|
5 |
C |
0.017 |
|
|
|
6 |
H |
0.120 |
|
|
|
7 |
H |
0.157 |
|
|
|
8 |
H |
0.157 |
|
|
|
9 |
H |
0.116 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.047 |
-2.070 |
0.000 |
2.071 |
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 |
6.511 |
-0.349 |
0.000 |
y |
-0.349 |
7.605 |
0.000 |
z |
0.000 |
0.000 |
3.895 |
<r2> (average value of r
2) Å
2
<r2> |
81.549 |
(<r2>)1/2 |
9.030 |