Vibrational Frequencies calculated at B3LYP/CEP-31G*
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 |
3210 |
3100 |
11.80 |
|
|
|
2 |
A |
3168 |
3060 |
10.99 |
|
|
|
3 |
A |
3119 |
3012 |
60.43 |
|
|
|
4 |
A |
3110 |
3004 |
59.20 |
|
|
|
5 |
A |
3082 |
2976 |
9.81 |
|
|
|
6 |
A |
3042 |
2937 |
38.55 |
|
|
|
7 |
A |
3033 |
2929 |
38.74 |
|
|
|
8 |
A |
1693 |
1635 |
22.49 |
|
|
|
9 |
A |
1506 |
1454 |
7.52 |
|
|
|
10 |
A |
1496 |
1445 |
7.77 |
|
|
|
11 |
A |
1481 |
1430 |
4.59 |
|
|
|
12 |
A |
1408 |
1360 |
1.70 |
|
|
|
13 |
A |
1348 |
1302 |
2.36 |
|
|
|
14 |
A |
1308 |
1263 |
7.94 |
|
|
|
15 |
A |
1286 |
1242 |
11.23 |
|
|
|
16 |
A |
1236 |
1193 |
12.73 |
|
|
|
17 |
A |
1134 |
1095 |
0.80 |
|
|
|
18 |
A |
1082 |
1044 |
6.34 |
|
|
|
19 |
A |
1025 |
990 |
10.50 |
|
|
|
20 |
A |
979 |
945 |
69.13 |
|
|
|
21 |
A |
901 |
870 |
4.41 |
|
|
|
22 |
A |
820 |
792 |
53.94 |
|
|
|
23 |
A |
801 |
774 |
17.65 |
|
|
|
24 |
A |
745 |
720 |
10.25 |
|
|
|
25 |
A |
431 |
416 |
2.22 |
|
|
|
26 |
A |
369 |
356 |
4.14 |
|
|
|
27 |
A |
286 |
276 |
0.27 |
|
|
|
28 |
A |
199 |
192 |
0.21 |
|
|
|
29 |
A |
165 |
159 |
0.18 |
|
|
|
30 |
A |
95 |
92 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21778.1 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 21031.1 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 B3LYP/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.315 |
|
|
|
2 |
C |
-0.075 |
|
|
|
3 |
H |
0.303 |
|
|
|
4 |
Cl |
-0.141 |
|
|
|
5 |
C |
-0.396 |
|
|
|
6 |
H |
0.172 |
|
|
|
7 |
H |
0.125 |
|
|
|
8 |
C |
-0.291 |
|
|
|
9 |
H |
0.174 |
|
|
|
10 |
H |
0.153 |
|
|
|
11 |
H |
0.149 |
|
|
|
12 |
C |
-0.488 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.220 |
0.586 |
0.026 |
2.296 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.021 |
-0.362 |
0.764 |
y |
-0.362 |
-36.425 |
-1.968 |
z |
0.764 |
-1.968 |
-37.407 |
|
Traceless |
| x | y | z |
x |
-4.105 |
-0.362 |
0.764 |
y |
-0.362 |
2.789 |
-1.968 |
z |
0.764 |
-1.968 |
1.316 |
|
Polar |
3z2-r2 | 2.632 |
x2-y2 | -4.596 |
xy | -0.362 |
xz | 0.764 |
yz | -1.968 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.402 |
0.232 |
0.743 |
y |
0.232 |
6.315 |
-0.510 |
z |
0.743 |
-0.510 |
5.763 |
<r2> (average value of r
2) Å
2
<r2> |
157.445 |
(<r2>)1/2 |
12.548 |