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' |
3248 |
3135 |
1.81 |
71.51 |
0.73 |
0.84 |
2 |
A' |
3236 |
3124 |
4.56 |
70.93 |
0.62 |
0.77 |
3 |
A' |
3152 |
3042 |
4.72 |
261.92 |
0.10 |
0.19 |
4 |
A' |
3150 |
3040 |
1.02 |
25.36 |
0.26 |
0.41 |
5 |
A' |
3138 |
3029 |
3.96 |
30.25 |
0.75 |
0.86 |
6 |
A' |
1687 |
1628 |
4.65 |
315.89 |
0.21 |
0.35 |
7 |
A' |
1637 |
1580 |
41.49 |
21.41 |
0.26 |
0.42 |
8 |
A' |
1459 |
1408 |
1.06 |
67.36 |
0.35 |
0.52 |
9 |
A' |
1410 |
1361 |
4.77 |
6.24 |
0.42 |
0.59 |
10 |
A' |
1319 |
1273 |
0.15 |
42.95 |
0.24 |
0.39 |
11 |
A' |
1232 |
1189 |
48.24 |
9.57 |
0.46 |
0.63 |
12 |
A' |
1034 |
998 |
4.11 |
4.69 |
0.51 |
0.68 |
13 |
A' |
900 |
868 |
10.51 |
0.75 |
0.64 |
0.78 |
14 |
A' |
627 |
605 |
24.86 |
17.45 |
0.05 |
0.10 |
15 |
A' |
519 |
501 |
2.11 |
6.99 |
0.47 |
0.64 |
16 |
A' |
375 |
362 |
1.71 |
3.02 |
0.75 |
0.85 |
17 |
A' |
237 |
228 |
0.11 |
2.44 |
0.61 |
0.76 |
18 |
A" |
1010 |
975 |
17.67 |
0.52 |
0.75 |
0.86 |
19 |
A" |
958 |
925 |
35.31 |
5.74 |
0.75 |
0.86 |
20 |
A" |
905 |
874 |
41.14 |
5.96 |
0.75 |
0.86 |
21 |
A" |
764 |
737 |
1.33 |
0.38 |
0.75 |
0.86 |
22 |
A" |
667 |
643 |
0.00 |
0.18 |
0.75 |
0.86 |
23 |
A" |
419 |
404 |
9.38 |
0.55 |
0.75 |
0.86 |
24 |
A" |
158 |
153 |
0.40 |
0.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16620.3 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 16041.9 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 |
-0.634 |
|
|
|
2 |
C |
0.831 |
|
|
|
3 |
C |
-0.047 |
|
|
|
4 |
C |
-0.620 |
|
|
|
5 |
Cl |
-0.376 |
|
|
|
6 |
H |
0.161 |
|
|
|
7 |
H |
0.198 |
|
|
|
8 |
H |
0.067 |
|
|
|
9 |
H |
0.208 |
|
|
|
10 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.233 |
0.925 |
0.000 |
1.541 |
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 |
10.915 |
-1.616 |
0.000 |
y |
-1.616 |
13.265 |
0.000 |
z |
0.000 |
0.000 |
6.532 |
<r2> (average value of r
2) Å
2
<r2> |
152.944 |
(<r2>)1/2 |
12.367 |