Vibrational Frequencies calculated at B3LYP/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 |
3176 |
3066 |
2.62 |
|
|
|
2 |
A |
3131 |
3023 |
13.89 |
|
|
|
3 |
A |
3121 |
3013 |
12.99 |
|
|
|
4 |
A |
3109 |
3001 |
0.23 |
|
|
|
5 |
A |
3104 |
2996 |
4.62 |
|
|
|
6 |
A |
3048 |
2942 |
8.56 |
|
|
|
7 |
A |
1502 |
1451 |
6.41 |
|
|
|
8 |
A |
1495 |
1444 |
7.16 |
|
|
|
9 |
A |
1485 |
1433 |
5.33 |
|
|
|
10 |
A |
1423 |
1374 |
12.58 |
|
|
|
11 |
A |
1385 |
1337 |
1.72 |
|
|
|
12 |
A |
1315 |
1270 |
3.43 |
|
|
|
13 |
A |
1265 |
1221 |
13.13 |
|
|
|
14 |
A |
1218 |
1176 |
24.07 |
|
|
|
15 |
A |
1145 |
1106 |
1.90 |
|
|
|
16 |
A |
1086 |
1049 |
4.80 |
|
|
|
17 |
A |
1033 |
997 |
20.20 |
|
|
|
18 |
A |
919 |
888 |
3.16 |
|
|
|
19 |
A |
868 |
838 |
2.00 |
|
|
|
20 |
A |
722 |
697 |
25.21 |
|
|
|
21 |
A |
651 |
629 |
78.39 |
|
|
|
22 |
A |
413 |
398 |
1.22 |
|
|
|
23 |
A |
347 |
335 |
2.74 |
|
|
|
24 |
A |
276 |
267 |
0.30 |
|
|
|
25 |
A |
253 |
244 |
0.32 |
|
|
|
26 |
A |
204 |
197 |
7.72 |
|
|
|
27 |
A |
111 |
107 |
5.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18903.6 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 18249.5 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.217 |
|
|
|
2 |
Cl |
-0.134 |
|
|
|
3 |
H |
0.181 |
|
|
|
4 |
H |
0.164 |
|
|
|
5 |
C |
-0.097 |
|
|
|
6 |
H |
0.179 |
|
|
|
7 |
Cl |
-0.144 |
|
|
|
8 |
C |
-0.332 |
|
|
|
9 |
H |
0.132 |
|
|
|
10 |
H |
0.125 |
|
|
|
11 |
H |
0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.020 |
0.598 |
0.112 |
0.609 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-53.103 |
0.987 |
-0.274 |
y |
0.987 |
-43.528 |
-0.520 |
z |
-0.274 |
-0.520 |
-44.179 |
|
Traceless |
| x | y | z |
x |
-9.249 |
0.987 |
-0.274 |
y |
0.987 |
5.113 |
-0.520 |
z |
-0.274 |
-0.520 |
4.136 |
|
Polar |
3z2-r2 | 8.272 |
x2-y2 | -9.575 |
xy | 0.987 |
xz | -0.274 |
yz | -0.520 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.524 |
-0.781 |
0.343 |
y |
-0.781 |
7.938 |
-0.140 |
z |
0.343 |
-0.140 |
6.718 |
<r2> (average value of r
2) Å
2
<r2> |
246.643 |
(<r2>)1/2 |
15.705 |