Vibrational Frequencies calculated at B3LYP/CEP-121G
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' |
3141 |
3061 |
8.47 |
|
|
|
2 |
A' |
3023 |
2946 |
1.81 |
|
|
|
3 |
A' |
1763 |
1718 |
304.34 |
|
|
|
4 |
A' |
1488 |
1450 |
23.53 |
|
|
|
5 |
A' |
1424 |
1387 |
31.23 |
|
|
|
6 |
A' |
1126 |
1097 |
128.94 |
|
|
|
7 |
A' |
953 |
929 |
75.45 |
|
|
|
8 |
A' |
569 |
555 |
131.72 |
|
|
|
9 |
A' |
408 |
398 |
19.38 |
|
|
|
10 |
A' |
324 |
316 |
2.45 |
|
|
|
11 |
A" |
3116 |
3037 |
3.15 |
|
|
|
12 |
A" |
1482 |
1444 |
19.17 |
|
|
|
13 |
A" |
1067 |
1040 |
3.88 |
|
|
|
14 |
A" |
494 |
481 |
2.05 |
|
|
|
15 |
A" |
143 |
139 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10260.1 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 9998.5 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.034 |
|
|
|
2 |
C |
-0.484 |
|
|
|
3 |
O |
-0.040 |
|
|
|
4 |
Cl |
-0.050 |
|
|
|
5 |
H |
0.196 |
|
|
|
6 |
H |
0.206 |
|
|
|
7 |
H |
0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.370 |
-0.816 |
0.000 |
3.467 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.368 |
-0.280 |
0.000 |
y |
-0.280 |
-34.274 |
0.000 |
z |
0.000 |
0.000 |
-29.098 |
|
Traceless |
| x | y | z |
x |
2.318 |
-0.280 |
0.000 |
y |
-0.280 |
-5.041 |
0.000 |
z |
0.000 |
0.000 |
2.723 |
|
Polar |
3z2-r2 | 5.446 |
x2-y2 | 4.906 |
xy | -0.280 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.952 |
1.231 |
0.000 |
y |
1.231 |
6.845 |
0.000 |
z |
0.000 |
0.000 |
3.194 |
<r2> (average value of r
2) Å
2
<r2> |
74.666 |
(<r2>)1/2 |
8.641 |