Vibrational Frequencies calculated at B1B95/6-311G*
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' |
3184 |
3052 |
6.26 |
|
|
|
2 |
A' |
3078 |
2951 |
0.62 |
|
|
|
3 |
A' |
1934 |
1853 |
338.82 |
|
|
|
4 |
A' |
1474 |
1413 |
15.04 |
|
|
|
5 |
A' |
1396 |
1338 |
31.64 |
|
|
|
6 |
A' |
1120 |
1073 |
167.78 |
|
|
|
7 |
A' |
969 |
929 |
59.38 |
|
|
|
8 |
A' |
603 |
578 |
144.75 |
|
|
|
9 |
A' |
436 |
418 |
26.62 |
|
|
|
10 |
A' |
337 |
323 |
1.09 |
|
|
|
11 |
A" |
3156 |
3026 |
0.82 |
|
|
|
12 |
A" |
1476 |
1415 |
14.33 |
|
|
|
13 |
A" |
1048 |
1005 |
4.88 |
|
|
|
14 |
A" |
519 |
497 |
1.49 |
|
|
|
15 |
A" |
141 |
135 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10434.9 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 10002.9 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.228 |
|
|
|
2 |
C |
-0.691 |
|
|
|
3 |
O |
-0.220 |
|
|
|
4 |
Cl |
-0.124 |
|
|
|
5 |
H |
0.261 |
|
|
|
6 |
H |
0.273 |
|
|
|
7 |
H |
0.273 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.914 |
0.500 |
0.000 |
2.956 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.594 |
2.256 |
0.000 |
y |
2.256 |
-32.527 |
0.000 |
z |
0.000 |
0.000 |
-29.582 |
|
Traceless |
| x | y | z |
x |
1.461 |
2.256 |
0.000 |
y |
2.256 |
-2.939 |
0.000 |
z |
0.000 |
0.000 |
1.478 |
|
Polar |
3z2-r2 | 2.957 |
x2-y2 | 2.933 |
xy | 2.256 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.142 |
0.536 |
0.000 |
y |
0.536 |
7.132 |
0.000 |
z |
0.000 |
0.000 |
3.247 |
<r2> (average value of r
2) Å
2
<r2> |
101.491 |
(<r2>)1/2 |
10.074 |