Vibrational Frequencies calculated at HF/Def2TZVPP
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 |
3379 |
3063 |
0.31 |
|
|
|
2 |
A1 |
3370 |
3054 |
3.41 |
|
|
|
3 |
A1 |
3337 |
3025 |
6.08 |
|
|
|
4 |
A1 |
1755 |
1591 |
28.98 |
|
|
|
5 |
A1 |
1556 |
1411 |
15.80 |
|
|
|
6 |
A1 |
1228 |
1113 |
24.62 |
|
|
|
7 |
A1 |
1175 |
1065 |
14.31 |
|
|
|
8 |
A1 |
1085 |
983 |
2.11 |
|
|
|
9 |
A1 |
726 |
658 |
2.25 |
|
|
|
10 |
A1 |
430 |
390 |
3.37 |
|
|
|
11 |
A1 |
212 |
192 |
0.45 |
|
|
|
12 |
A2 |
1030 |
933 |
0.00 |
|
|
|
13 |
A2 |
603 |
547 |
0.00 |
|
|
|
14 |
A2 |
226 |
205 |
0.00 |
|
|
|
15 |
B1 |
1115 |
1010 |
0.27 |
|
|
|
16 |
B1 |
1015 |
920 |
15.83 |
|
|
|
17 |
B1 |
886 |
803 |
44.03 |
|
|
|
18 |
B1 |
757 |
687 |
21.22 |
|
|
|
19 |
B1 |
488 |
443 |
4.43 |
|
|
|
20 |
B1 |
185 |
168 |
0.08 |
|
|
|
21 |
B2 |
3365 |
3050 |
1.43 |
|
|
|
22 |
B2 |
1761 |
1596 |
83.10 |
|
|
|
23 |
B2 |
1625 |
1472 |
67.45 |
|
|
|
24 |
B2 |
1428 |
1294 |
2.60 |
|
|
|
25 |
B2 |
1299 |
1178 |
0.17 |
|
|
|
26 |
B2 |
1198 |
1085 |
20.73 |
|
|
|
27 |
B2 |
1170 |
1061 |
8.10 |
|
|
|
28 |
B2 |
851 |
771 |
83.03 |
|
|
|
29 |
B2 |
465 |
421 |
4.17 |
|
|
|
30 |
B2 |
397 |
360 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19056.7 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 17273.0 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.122 |
|
|
|
2 |
C |
-0.057 |
|
|
|
3 |
C |
-0.057 |
|
|
|
4 |
C |
0.032 |
|
|
|
5 |
C |
0.032 |
|
|
|
6 |
C |
-0.046 |
|
|
|
7 |
Cl |
-0.095 |
|
|
|
8 |
Cl |
-0.095 |
|
|
|
9 |
H |
0.103 |
|
|
|
10 |
H |
0.101 |
|
|
|
11 |
H |
0.101 |
|
|
|
12 |
H |
0.104 |
|
|
|
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 |
1.823 |
1.823 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.256 |
0.000 |
0.000 |
y |
0.000 |
-63.200 |
0.000 |
z |
0.000 |
0.000 |
-53.921 |
|
Traceless |
| x | y | z |
x |
-4.696 |
0.000 |
0.000 |
y |
0.000 |
-4.612 |
0.000 |
z |
0.000 |
0.000 |
9.307 |
|
Polar |
3z2-r2 | 18.614 |
x2-y2 | -0.056 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.502 |
0.000 |
0.000 |
y |
0.000 |
17.326 |
0.000 |
z |
0.000 |
0.000 |
13.964 |
<r2> (average value of r
2) Å
2
<r2> |
422.936 |
(<r2>)1/2 |
20.565 |