Vibrational Frequencies calculated at BLYP/3-21G*
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' |
3190 |
3170 |
2.24 |
67.22 |
0.71 |
0.83 |
2 |
A' |
3179 |
3158 |
6.66 |
67.16 |
0.65 |
0.79 |
3 |
A' |
3097 |
3077 |
2.62 |
124.43 |
0.11 |
0.20 |
4 |
A' |
3095 |
3075 |
2.31 |
95.06 |
0.17 |
0.29 |
5 |
A' |
3074 |
3054 |
4.22 |
42.26 |
0.51 |
0.67 |
6 |
A' |
1634 |
1624 |
2.87 |
134.74 |
0.28 |
0.44 |
7 |
A' |
1597 |
1587 |
32.59 |
21.70 |
0.28 |
0.44 |
8 |
A' |
1466 |
1457 |
1.48 |
67.83 |
0.40 |
0.57 |
9 |
A' |
1422 |
1412 |
4.13 |
6.89 |
0.34 |
0.51 |
10 |
A' |
1333 |
1324 |
0.34 |
30.94 |
0.37 |
0.54 |
11 |
A' |
1207 |
1199 |
42.88 |
13.18 |
0.39 |
0.56 |
12 |
A' |
1052 |
1045 |
9.97 |
4.24 |
0.65 |
0.79 |
13 |
A' |
872 |
866 |
13.34 |
0.90 |
0.47 |
0.64 |
14 |
A' |
588 |
584 |
22.51 |
17.16 |
0.15 |
0.26 |
15 |
A' |
508 |
505 |
8.65 |
4.62 |
0.73 |
0.84 |
16 |
A' |
386 |
383 |
0.90 |
4.25 |
0.75 |
0.86 |
17 |
A' |
244 |
243 |
0.23 |
2.96 |
0.68 |
0.81 |
18 |
A" |
983 |
977 |
22.53 |
0.82 |
0.75 |
0.86 |
19 |
A" |
924 |
918 |
44.83 |
1.72 |
0.75 |
0.86 |
20 |
A" |
879 |
873 |
58.78 |
1.99 |
0.75 |
0.86 |
21 |
A" |
739 |
734 |
0.68 |
19.77 |
0.75 |
0.86 |
22 |
A" |
645 |
640 |
0.44 |
2.57 |
0.75 |
0.86 |
23 |
A" |
402 |
399 |
7.74 |
6.05 |
0.75 |
0.86 |
24 |
A" |
149 |
148 |
0.36 |
3.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16331.9 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 16225.7 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 BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.336 |
|
|
|
2 |
C |
-0.135 |
|
|
|
3 |
C |
-0.154 |
|
|
|
4 |
C |
-0.339 |
|
|
|
5 |
Cl |
0.002 |
|
|
|
6 |
H |
0.192 |
|
|
|
7 |
H |
0.203 |
|
|
|
8 |
H |
0.185 |
|
|
|
9 |
H |
0.181 |
|
|
|
10 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.335 |
1.012 |
0.000 |
1.676 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.400 |
-0.839 |
0.000 |
y |
-0.839 |
-32.572 |
0.000 |
z |
0.000 |
0.000 |
-40.314 |
|
Traceless |
| x | y | z |
x |
2.043 |
-0.839 |
0.000 |
y |
-0.839 |
4.785 |
0.000 |
z |
0.000 |
0.000 |
-6.828 |
|
Polar |
3z2-r2 | -13.656 |
x2-y2 | -1.828 |
xy | -0.839 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.957 |
-1.400 |
0.000 |
y |
-1.400 |
11.186 |
0.000 |
z |
0.000 |
0.000 |
2.411 |
<r2> (average value of r
2) Å
2
<r2> |
156.593 |
(<r2>)1/2 |
12.514 |