Vibrational Frequencies calculated at TPSSh/daug-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' |
3123 |
3123 |
23.26 |
73.47 |
0.71 |
0.83 |
2 |
A' |
3045 |
3045 |
14.02 |
52.08 |
0.15 |
0.26 |
3 |
A' |
3042 |
3042 |
16.20 |
265.73 |
0.01 |
0.01 |
4 |
A' |
2319 |
2319 |
9.47 |
96.08 |
0.15 |
0.26 |
5 |
A' |
1496 |
1496 |
4.01 |
3.19 |
0.73 |
0.85 |
6 |
A' |
1458 |
1458 |
4.56 |
8.70 |
0.68 |
0.81 |
7 |
A' |
1402 |
1402 |
0.84 |
0.64 |
0.47 |
0.64 |
8 |
A' |
1326 |
1326 |
3.74 |
3.31 |
0.41 |
0.58 |
9 |
A' |
1083 |
1083 |
2.95 |
5.97 |
0.12 |
0.21 |
10 |
A' |
1017 |
1017 |
0.34 |
4.41 |
0.43 |
0.60 |
11 |
A' |
838 |
838 |
0.16 |
6.50 |
0.07 |
0.12 |
12 |
A' |
536 |
536 |
0.85 |
1.50 |
0.13 |
0.23 |
13 |
A' |
205 |
205 |
3.94 |
2.01 |
0.71 |
0.83 |
14 |
A" |
3129 |
3129 |
22.95 |
25.58 |
0.75 |
0.86 |
15 |
A" |
3084 |
3084 |
1.46 |
88.78 |
0.75 |
0.86 |
16 |
A" |
1489 |
1489 |
6.10 |
5.60 |
0.75 |
0.86 |
17 |
A" |
1275 |
1275 |
0.03 |
2.22 |
0.75 |
0.86 |
18 |
A" |
1100 |
1100 |
0.51 |
0.14 |
0.75 |
0.86 |
19 |
A" |
774 |
774 |
2.39 |
0.38 |
0.75 |
0.86 |
20 |
A" |
379 |
379 |
0.19 |
1.19 |
0.75 |
0.86 |
21 |
A" |
219 |
219 |
1.00 |
0.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16169.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16169.0 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.913 |
|
|
|
2 |
C |
-0.463 |
|
|
|
3 |
C |
0.818 |
|
|
|
4 |
N |
-0.557 |
|
|
|
5 |
H |
-0.265 |
|
|
|
6 |
H |
-0.077 |
|
|
|
7 |
H |
-0.077 |
|
|
|
8 |
H |
-0.145 |
|
|
|
9 |
H |
-0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.350 |
3.395 |
0.000 |
4.129 |
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 |
6.815 |
1.229 |
0.000 |
y |
1.229 |
7.012 |
0.000 |
z |
0.000 |
0.000 |
5.228 |
<r2> (average value of r
2) Å
2
<r2> |
88.932 |
(<r2>)1/2 |
9.430 |