Vibrational Frequencies calculated at BLYP/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 |
3442 |
3184 |
0.04 |
|
|
|
2 |
A |
3359 |
3108 |
1.23 |
|
|
|
3 |
A |
3347 |
3096 |
1.95 |
|
|
|
4 |
A |
3293 |
3046 |
15.55 |
|
|
|
5 |
A |
3232 |
2990 |
0.77 |
|
|
|
6 |
A |
1757 |
1626 |
1.35 |
|
|
|
7 |
A |
1572 |
1454 |
1.97 |
|
|
|
8 |
A |
1518 |
1405 |
2.85 |
|
|
|
9 |
A |
1366 |
1264 |
0.18 |
|
|
|
10 |
A |
1312 |
1213 |
25.46 |
|
|
|
11 |
A |
1250 |
1157 |
2.29 |
|
|
|
12 |
A |
1131 |
1047 |
0.32 |
|
|
|
13 |
A |
1053 |
974 |
7.19 |
|
|
|
14 |
A |
961 |
889 |
9.97 |
|
|
|
15 |
A |
956 |
884 |
20.49 |
|
|
|
16 |
A |
917 |
848 |
1.04 |
|
|
|
17 |
A |
785 |
726 |
35.37 |
|
|
|
18 |
A |
612 |
566 |
4.62 |
|
|
|
19 |
A |
402 |
372 |
0.59 |
|
|
|
20 |
A |
270 |
250 |
5.69 |
|
|
|
21 |
A |
101 |
94 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16316.8 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 15096.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.141 |
|
|
|
2 |
C |
-0.064 |
|
|
|
3 |
C |
-0.100 |
|
|
|
4 |
Cl |
-0.164 |
|
|
|
5 |
H |
0.082 |
|
|
|
6 |
H |
0.086 |
|
|
|
7 |
H |
0.087 |
|
|
|
8 |
H |
0.108 |
|
|
|
9 |
H |
0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.079 |
1.151 |
-0.021 |
2.376 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.766 |
-1.320 |
-0.313 |
y |
-1.320 |
-28.992 |
-0.338 |
z |
-0.313 |
-0.338 |
-28.140 |
|
Traceless |
| x | y | z |
x |
-2.201 |
-1.320 |
-0.313 |
y |
-1.320 |
0.462 |
-0.338 |
z |
-0.313 |
-0.338 |
1.739 |
|
Polar |
3z2-r2 | 3.478 |
x2-y2 | -1.775 |
xy | -1.320 |
xz | -0.313 |
yz | -0.338 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.501 |
-0.176 |
-0.567 |
y |
-0.176 |
2.147 |
-0.016 |
z |
-0.567 |
-0.016 |
2.681 |
<r2> (average value of r
2) Å
2
<r2> |
133.494 |
(<r2>)1/2 |
11.554 |