Vibrational Frequencies calculated at B3LYP/6-31G*
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 |
3190 |
3063 |
4.22 |
|
|
|
2 |
A |
3153 |
3028 |
13.64 |
|
|
|
3 |
A |
3143 |
3018 |
16.17 |
|
|
|
4 |
A |
3127 |
3002 |
2.19 |
|
|
|
5 |
A |
3120 |
2996 |
3.85 |
|
|
|
6 |
A |
3068 |
2946 |
8.38 |
|
|
|
7 |
A |
1527 |
1466 |
5.76 |
|
|
|
8 |
A |
1520 |
1460 |
5.96 |
|
|
|
9 |
A |
1507 |
1447 |
5.36 |
|
|
|
10 |
A |
1442 |
1385 |
10.24 |
|
|
|
11 |
A |
1396 |
1341 |
2.41 |
|
|
|
12 |
A |
1334 |
1281 |
3.25 |
|
|
|
13 |
A |
1280 |
1229 |
18.17 |
|
|
|
14 |
A |
1232 |
1183 |
23.95 |
|
|
|
15 |
A |
1152 |
1106 |
2.12 |
|
|
|
16 |
A |
1100 |
1056 |
4.62 |
|
|
|
17 |
A |
1042 |
1001 |
20.47 |
|
|
|
18 |
A |
924 |
887 |
3.53 |
|
|
|
19 |
A |
874 |
839 |
1.85 |
|
|
|
20 |
A |
734 |
705 |
27.53 |
|
|
|
21 |
A |
661 |
635 |
77.15 |
|
|
|
22 |
A |
413 |
396 |
1.08 |
|
|
|
23 |
A |
349 |
336 |
2.88 |
|
|
|
24 |
A |
280 |
268 |
0.30 |
|
|
|
25 |
A |
257 |
247 |
0.41 |
|
|
|
26 |
A |
207 |
198 |
7.82 |
|
|
|
27 |
A |
113 |
108 |
5.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19070.8 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 18313.7 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.351 |
-0.112 |
|
-0.273 |
2 |
Cl |
-0.082 |
-0.167 |
|
-0.138 |
3 |
H |
0.216 |
0.112 |
|
0.166 |
4 |
H |
0.208 |
0.125 |
|
0.184 |
5 |
C |
-0.199 |
0.124 |
|
0.085 |
6 |
H |
0.207 |
0.090 |
|
0.134 |
7 |
Cl |
-0.087 |
-0.210 |
|
-0.189 |
8 |
C |
-0.438 |
-0.147 |
|
-0.310 |
9 |
H |
0.183 |
0.057 |
|
0.113 |
10 |
H |
0.167 |
0.067 |
|
0.121 |
11 |
H |
0.174 |
0.061 |
|
0.106 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.035 |
0.601 |
0.106 |
0.611 |
CHELPG |
-0.025 |
0.573 |
0.113 |
0.585 |
AIM |
|
|
|
|
ESP |
-0.011 |
0.592 |
0.111 |
0.602 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.644 |
1.007 |
-0.306 |
y |
1.007 |
-42.898 |
-0.509 |
z |
-0.306 |
-0.509 |
-43.624 |
|
Traceless |
| x | y | z |
x |
-9.383 |
1.007 |
-0.306 |
y |
1.007 |
5.237 |
-0.509 |
z |
-0.306 |
-0.509 |
4.147 |
|
Polar |
3z2-r2 | 8.293 |
x2-y2 | -9.747 |
xy | 1.007 |
xz | -0.306 |
yz | -0.509 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.496 |
-0.805 |
0.370 |
y |
-0.805 |
6.870 |
-0.144 |
z |
0.370 |
-0.144 |
5.805 |
<r2> (average value of r
2) Å
2
<r2> |
246.036 |
(<r2>)1/2 |
15.686 |