Vibrational Frequencies calculated at PBEPBE/STO-3G
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' |
3433 |
3137 |
0.18 |
31.57 |
0.73 |
0.84 |
2 |
A' |
3415 |
3120 |
0.17 |
56.12 |
0.75 |
0.85 |
3 |
A' |
3306 |
3021 |
1.82 |
39.34 |
0.39 |
0.56 |
4 |
A' |
3252 |
2971 |
0.22 |
94.40 |
0.01 |
0.02 |
5 |
A' |
1637 |
1495 |
5.10 |
7.31 |
0.75 |
0.86 |
6 |
A' |
1626 |
1486 |
5.90 |
20.13 |
0.75 |
0.86 |
7 |
A' |
1525 |
1394 |
1.95 |
5.28 |
0.40 |
0.57 |
8 |
A' |
1343 |
1227 |
38.53 |
6.76 |
0.58 |
0.73 |
9 |
A' |
1249 |
1141 |
20.18 |
2.49 |
0.75 |
0.86 |
10 |
A' |
1132 |
1034 |
17.64 |
5.65 |
0.63 |
0.78 |
11 |
A' |
945 |
864 |
5.28 |
7.64 |
0.72 |
0.84 |
12 |
A' |
696 |
636 |
11.54 |
12.91 |
0.22 |
0.36 |
13 |
A' |
419 |
383 |
1.05 |
1.21 |
0.28 |
0.43 |
14 |
A' |
324 |
296 |
1.66 |
0.95 |
0.58 |
0.73 |
15 |
A' |
235 |
215 |
0.09 |
0.03 |
0.61 |
0.75 |
16 |
A" |
3432 |
3135 |
0.01 |
15.60 |
0.75 |
0.86 |
17 |
A" |
3414 |
3119 |
0.21 |
9.42 |
0.75 |
0.86 |
18 |
A" |
3251 |
2970 |
0.06 |
0.86 |
0.75 |
0.86 |
19 |
A" |
1626 |
1486 |
0.74 |
17.23 |
0.75 |
0.86 |
20 |
A" |
1620 |
1480 |
0.80 |
11.70 |
0.75 |
0.86 |
21 |
A" |
1511 |
1380 |
3.99 |
8.22 |
0.75 |
0.86 |
22 |
A" |
1424 |
1301 |
6.72 |
5.00 |
0.75 |
0.86 |
23 |
A" |
1199 |
1095 |
7.31 |
6.16 |
0.75 |
0.86 |
24 |
A" |
1009 |
922 |
0.04 |
2.30 |
0.75 |
0.86 |
25 |
A" |
994 |
908 |
2.27 |
0.08 |
0.75 |
0.86 |
26 |
A" |
305 |
279 |
2.46 |
2.03 |
0.75 |
0.86 |
27 |
A" |
217 |
198 |
0.01 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 22270.8 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 20346.6 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.182 |
|
|
|
2 |
C |
-0.016 |
|
|
|
3 |
C |
-0.230 |
|
|
|
4 |
C |
-0.230 |
|
|
|
5 |
H |
0.105 |
|
|
|
6 |
H |
0.089 |
|
|
|
7 |
H |
0.089 |
|
|
|
8 |
H |
0.095 |
|
|
|
9 |
H |
0.095 |
|
|
|
10 |
H |
0.093 |
|
|
|
11 |
H |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.903 |
-1.628 |
0.000 |
2.505 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.738 |
1.008 |
0.000 |
y |
1.008 |
-31.400 |
0.000 |
z |
0.000 |
0.000 |
-29.935 |
|
Traceless |
| x | y | z |
x |
-0.071 |
1.008 |
0.000 |
y |
1.008 |
-1.064 |
0.000 |
z |
0.000 |
0.000 |
1.134 |
|
Polar |
3z2-r2 | 2.268 |
x2-y2 | 0.662 |
xy | 1.008 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.420 |
-0.920 |
0.000 |
y |
-0.920 |
3.231 |
0.000 |
z |
0.000 |
0.000 |
2.728 |
<r2> (average value of r
2) Å
2
<r2> |
123.062 |
(<r2>)1/2 |
11.093 |