Vibrational Frequencies calculated at B3LYP/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3240 |
3126 |
1.57 |
|
|
|
2 |
A1 |
3222 |
3109 |
9.82 |
|
|
|
3 |
A1 |
3200 |
3088 |
0.03 |
|
|
|
4 |
A1 |
1609 |
1553 |
23.88 |
|
|
|
5 |
A1 |
1535 |
1481 |
46.03 |
|
|
|
6 |
A1 |
1235 |
1192 |
0.00 |
|
|
|
7 |
A1 |
1104 |
1066 |
37.34 |
|
|
|
8 |
A1 |
1064 |
1026 |
24.90 |
|
|
|
9 |
A1 |
1035 |
998 |
0.20 |
|
|
|
10 |
A1 |
710 |
685 |
29.57 |
|
|
|
11 |
A1 |
400 |
386 |
8.24 |
|
|
|
12 |
A2 |
1012 |
976 |
0.00 |
|
|
|
13 |
A2 |
864 |
834 |
0.00 |
|
|
|
14 |
A2 |
431 |
416 |
0.00 |
|
|
|
15 |
B1 |
1041 |
1004 |
0.51 |
|
|
|
16 |
B1 |
956 |
922 |
5.16 |
|
|
|
17 |
B1 |
781 |
754 |
49.45 |
|
|
|
18 |
B1 |
729 |
703 |
45.82 |
|
|
|
19 |
B1 |
487 |
470 |
10.56 |
|
|
|
20 |
B1 |
192 |
185 |
0.07 |
|
|
|
21 |
B2 |
3237 |
3123 |
1.95 |
|
|
|
22 |
B2 |
3209 |
3097 |
7.96 |
|
|
|
23 |
B2 |
1625 |
1568 |
4.24 |
|
|
|
24 |
B2 |
1505 |
1452 |
7.99 |
|
|
|
25 |
B2 |
1386 |
1337 |
0.56 |
|
|
|
26 |
B2 |
1316 |
1270 |
1.05 |
|
|
|
27 |
B2 |
1231 |
1188 |
0.07 |
|
|
|
28 |
B2 |
1109 |
1070 |
3.68 |
|
|
|
29 |
B2 |
654 |
631 |
0.32 |
|
|
|
30 |
B2 |
275 |
266 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20196.4 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 19487.5 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.080 |
|
|
-0.143 |
2 |
C |
-0.259 |
|
|
0.002 |
3 |
C |
-0.157 |
|
|
-0.061 |
4 |
C |
-0.157 |
|
|
-0.061 |
5 |
C |
-0.177 |
|
|
-0.194 |
6 |
C |
-0.177 |
|
|
-0.194 |
7 |
C |
-0.186 |
|
|
-0.087 |
8 |
H |
0.218 |
|
|
0.143 |
9 |
H |
0.218 |
|
|
0.143 |
10 |
H |
0.200 |
|
|
0.158 |
11 |
H |
0.200 |
|
|
0.158 |
12 |
H |
0.197 |
|
|
0.137 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.438 |
2.438 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
-2.497 |
2.497 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.806 |
0.000 |
0.000 |
y |
0.000 |
-41.330 |
0.000 |
z |
0.000 |
0.000 |
-46.613 |
|
Traceless |
| x | y | z |
x |
-7.835 |
0.000 |
0.000 |
y |
0.000 |
7.879 |
0.000 |
z |
0.000 |
0.000 |
-0.045 |
|
Polar |
3z2-r2 | -0.090 |
x2-y2 | -10.476 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.640 |
0.000 |
0.000 |
y |
0.000 |
10.200 |
0.000 |
z |
0.000 |
0.000 |
13.962 |
<r2> (average value of r
2) Å
2
<r2> |
257.788 |
(<r2>)1/2 |
16.056 |