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' |
3371 |
3119 |
0.48 |
|
|
|
2 |
A' |
3238 |
2996 |
1.89 |
|
|
|
3 |
A' |
3215 |
2975 |
0.11 |
|
|
|
4 |
A' |
1632 |
1510 |
2.71 |
|
|
|
5 |
A' |
1583 |
1465 |
0.50 |
|
|
|
6 |
A' |
1516 |
1403 |
0.91 |
|
|
|
7 |
A' |
1366 |
1264 |
31.23 |
|
|
|
8 |
A' |
1120 |
1036 |
5.35 |
|
|
|
9 |
A' |
1023 |
947 |
13.94 |
|
|
|
10 |
A' |
724 |
670 |
12.19 |
|
|
|
11 |
A' |
316 |
292 |
2.68 |
|
|
|
12 |
A" |
3394 |
3140 |
0.62 |
|
|
|
13 |
A" |
3354 |
3103 |
0.64 |
|
|
|
14 |
A" |
1619 |
1498 |
3.86 |
|
|
|
15 |
A" |
1317 |
1218 |
0.26 |
|
|
|
16 |
A" |
1103 |
1021 |
2.13 |
|
|
|
17 |
A" |
812 |
752 |
3.55 |
|
|
|
18 |
A" |
221 |
205 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15462.7 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 14306.1 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 |
-0.209 |
|
|
|
2 |
C |
-0.093 |
|
|
|
3 |
H |
0.085 |
|
|
|
4 |
H |
0.089 |
|
|
|
5 |
H |
0.089 |
|
|
|
6 |
Cl |
-0.166 |
|
|
|
7 |
H |
0.102 |
|
|
|
8 |
H |
0.102 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.253 |
1.974 |
0.000 |
2.339 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.908 |
-0.582 |
0.000 |
y |
-0.582 |
-24.152 |
0.000 |
z |
0.000 |
0.000 |
-24.270 |
|
Traceless |
| x | y | z |
x |
-0.697 |
-0.582 |
0.000 |
y |
-0.582 |
0.438 |
0.000 |
z |
0.000 |
0.000 |
0.260 |
|
Polar |
3z2-r2 | 0.519 |
x2-y2 | -0.756 |
xy | -0.582 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.364 |
0.813 |
0.000 |
y |
0.813 |
2.955 |
0.000 |
z |
0.000 |
0.000 |
1.681 |
<r2> (average value of r
2) Å
2
<r2> |
82.198 |
(<r2>)1/2 |
9.066 |