Vibrational Frequencies calculated at B3LYP/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' |
3267 |
3169 |
1.54 |
77.71 |
0.74 |
0.85 |
2 |
A' |
3256 |
3159 |
3.99 |
81.09 |
0.67 |
0.80 |
3 |
A' |
3163 |
3068 |
5.32 |
248.24 |
0.13 |
0.24 |
4 |
A' |
3159 |
3065 |
0.43 |
26.57 |
0.23 |
0.37 |
5 |
A' |
3149 |
3055 |
3.15 |
27.43 |
0.63 |
0.77 |
6 |
A' |
1709 |
1657 |
4.57 |
262.86 |
0.28 |
0.43 |
7 |
A' |
1652 |
1603 |
33.88 |
11.91 |
0.28 |
0.44 |
8 |
A' |
1434 |
1391 |
1.11 |
51.18 |
0.42 |
0.60 |
9 |
A' |
1389 |
1348 |
7.05 |
4.02 |
0.40 |
0.57 |
10 |
A' |
1309 |
1269 |
0.22 |
29.57 |
0.36 |
0.53 |
11 |
A' |
1230 |
1193 |
49.14 |
11.98 |
0.43 |
0.60 |
12 |
A' |
1031 |
1000 |
6.15 |
5.03 |
0.58 |
0.73 |
13 |
A' |
901 |
874 |
8.69 |
0.41 |
0.68 |
0.81 |
14 |
A' |
627 |
609 |
25.26 |
13.84 |
0.13 |
0.23 |
15 |
A' |
522 |
506 |
2.33 |
5.90 |
0.62 |
0.77 |
16 |
A' |
389 |
377 |
1.73 |
4.33 |
0.75 |
0.85 |
17 |
A' |
244 |
237 |
0.15 |
2.92 |
0.69 |
0.82 |
18 |
A" |
1009 |
979 |
12.64 |
1.26 |
0.75 |
0.86 |
19 |
A" |
948 |
920 |
28.48 |
1.69 |
0.75 |
0.86 |
20 |
A" |
897 |
870 |
36.26 |
1.86 |
0.75 |
0.86 |
21 |
A" |
760 |
737 |
0.53 |
11.87 |
0.75 |
0.86 |
22 |
A" |
666 |
646 |
0.05 |
1.28 |
0.75 |
0.86 |
23 |
A" |
422 |
409 |
5.85 |
3.78 |
0.75 |
0.86 |
24 |
A" |
157 |
152 |
0.19 |
2.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16643.7 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 16144.4 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.102 |
|
|
|
2 |
C |
-0.156 |
|
|
|
3 |
C |
0.011 |
|
|
|
4 |
C |
0.043 |
|
|
|
5 |
Cl |
-0.092 |
|
|
|
6 |
H |
0.023 |
|
|
|
7 |
H |
0.030 |
|
|
|
8 |
H |
-0.015 |
|
|
|
9 |
H |
0.025 |
|
|
|
10 |
H |
0.030 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.204 |
0.877 |
0.000 |
1.489 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.697 |
-0.637 |
0.000 |
y |
-0.637 |
-33.217 |
0.000 |
z |
0.000 |
0.000 |
-39.739 |
|
Traceless |
| x | y | z |
x |
1.781 |
-0.637 |
0.000 |
y |
-0.637 |
4.001 |
0.000 |
z |
0.000 |
0.000 |
-5.782 |
|
Polar |
3z2-r2 | -11.563 |
x2-y2 | -1.480 |
xy | -0.637 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.359 |
-1.521 |
0.000 |
y |
-1.521 |
12.035 |
0.000 |
z |
0.000 |
0.000 |
3.364 |
<r2> (average value of r
2) Å
2
<r2> |
154.749 |
(<r2>)1/2 |
12.440 |