Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**
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' |
3139 |
3022 |
28.12 |
59.11 |
0.47 |
0.64 |
2 |
A' |
3116 |
3000 |
36.62 |
99.82 |
0.73 |
0.84 |
3 |
A' |
3095 |
2979 |
0.65 |
150.63 |
0.43 |
0.60 |
4 |
A' |
3043 |
2930 |
25.25 |
298.23 |
0.02 |
0.04 |
5 |
A' |
1512 |
1456 |
9.45 |
1.29 |
0.75 |
0.85 |
6 |
A' |
1498 |
1442 |
9.13 |
13.14 |
0.75 |
0.86 |
7 |
A' |
1428 |
1374 |
6.68 |
1.19 |
0.72 |
0.83 |
8 |
A' |
1290 |
1242 |
40.07 |
6.85 |
0.67 |
0.80 |
9 |
A' |
1186 |
1142 |
18.31 |
0.90 |
0.75 |
0.86 |
10 |
A' |
1083 |
1042 |
15.87 |
5.13 |
0.26 |
0.42 |
11 |
A' |
888 |
855 |
12.41 |
8.63 |
0.63 |
0.77 |
12 |
A' |
604 |
582 |
37.56 |
17.75 |
0.27 |
0.42 |
13 |
A' |
423 |
407 |
2.94 |
2.38 |
0.10 |
0.18 |
14 |
A' |
337 |
325 |
2.22 |
1.96 |
0.50 |
0.67 |
15 |
A' |
269 |
259 |
0.15 |
0.08 |
0.62 |
0.76 |
16 |
A" |
3134 |
3018 |
13.18 |
44.37 |
0.75 |
0.86 |
17 |
A" |
3108 |
2992 |
3.32 |
16.20 |
0.75 |
0.86 |
18 |
A" |
3038 |
2924 |
14.35 |
4.99 |
0.75 |
0.86 |
19 |
A" |
1492 |
1436 |
0.34 |
14.08 |
0.75 |
0.86 |
20 |
A" |
1485 |
1430 |
2.80 |
3.47 |
0.75 |
0.86 |
21 |
A" |
1413 |
1360 |
12.19 |
1.66 |
0.75 |
0.86 |
22 |
A" |
1361 |
1310 |
1.90 |
2.55 |
0.75 |
0.86 |
23 |
A" |
1146 |
1104 |
3.38 |
3.33 |
0.75 |
0.86 |
24 |
A" |
952 |
916 |
0.45 |
1.32 |
0.75 |
0.86 |
25 |
A" |
945 |
909 |
1.00 |
0.39 |
0.75 |
0.86 |
26 |
A" |
321 |
309 |
1.85 |
1.51 |
0.75 |
0.86 |
27 |
A" |
241 |
232 |
0.06 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20772.3 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 19997.5 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 B3LYPultrafine/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.133 |
|
|
|
2 |
C |
0.031 |
|
|
|
3 |
C |
-0.520 |
|
|
|
4 |
C |
-0.520 |
|
|
|
5 |
H |
0.183 |
|
|
|
6 |
H |
0.150 |
|
|
|
7 |
H |
0.150 |
|
|
|
8 |
H |
0.166 |
|
|
|
9 |
H |
0.166 |
|
|
|
10 |
H |
0.164 |
|
|
|
11 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.885 |
-1.578 |
0.000 |
2.458 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.464 |
0.804 |
0.000 |
y |
0.804 |
-34.451 |
0.000 |
z |
0.000 |
0.000 |
-33.020 |
|
Traceless |
| x | y | z |
x |
0.271 |
0.804 |
0.000 |
y |
0.804 |
-1.209 |
0.000 |
z |
0.000 |
0.000 |
0.938 |
|
Polar |
3z2-r2 | 1.875 |
x2-y2 | 0.986 |
xy | 0.804 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.404 |
-1.211 |
0.000 |
y |
-1.211 |
7.516 |
0.000 |
z |
0.000 |
0.000 |
7.117 |
<r2> (average value of r
2) Å
2
<r2> |
121.777 |
(<r2>)1/2 |
11.035 |