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 |
A |
3234 |
3121 |
0.55 |
|
|
|
2 |
A |
3178 |
3066 |
4.11 |
|
|
|
3 |
A |
3154 |
3043 |
0.74 |
|
|
|
4 |
A |
3151 |
3041 |
6.02 |
|
|
|
5 |
A |
3134 |
3024 |
3.78 |
|
|
|
6 |
A |
3069 |
2961 |
3.58 |
|
|
|
7 |
A |
1558 |
1504 |
7.35 |
|
|
|
8 |
A |
1553 |
1498 |
11.44 |
|
|
|
9 |
A |
1525 |
1472 |
9.96 |
|
|
|
10 |
A |
1467 |
1415 |
18.78 |
|
|
|
11 |
A |
1409 |
1360 |
1.60 |
|
|
|
12 |
A |
1302 |
1256 |
2.59 |
|
|
|
13 |
A |
1275 |
1230 |
5.91 |
|
|
|
14 |
A |
1216 |
1173 |
36.78 |
|
|
|
15 |
A |
1154 |
1114 |
3.91 |
|
|
|
16 |
A |
1083 |
1045 |
3.67 |
|
|
|
17 |
A |
1050 |
1013 |
19.59 |
|
|
|
18 |
A |
930 |
898 |
5.36 |
|
|
|
19 |
A |
866 |
835 |
2.56 |
|
|
|
20 |
A |
667 |
644 |
16.89 |
|
|
|
21 |
A |
615 |
594 |
93.76 |
|
|
|
22 |
A |
414 |
400 |
1.16 |
|
|
|
23 |
A |
334 |
322 |
3.64 |
|
|
|
24 |
A |
266 |
257 |
0.34 |
|
|
|
25 |
A |
257 |
248 |
0.26 |
|
|
|
26 |
A |
197 |
190 |
10.80 |
|
|
|
27 |
A |
112 |
108 |
7.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19085.0 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18415.1 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.485 |
|
|
-0.299 |
2 |
Cl |
-0.057 |
|
|
-0.183 |
3 |
H |
0.279 |
|
|
0.197 |
4 |
H |
0.271 |
|
|
0.214 |
5 |
C |
-0.372 |
|
|
0.117 |
6 |
H |
0.278 |
|
|
0.154 |
7 |
Cl |
-0.053 |
|
|
-0.234 |
8 |
C |
-0.539 |
|
|
-0.400 |
9 |
H |
0.236 |
|
|
0.143 |
10 |
H |
0.217 |
|
|
0.153 |
11 |
H |
0.225 |
|
|
0.138 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.027 |
0.703 |
0.136 |
0.717 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.019 |
0.691 |
0.129 |
0.703 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-56.105 |
1.322 |
-0.443 |
y |
1.322 |
-42.926 |
-0.508 |
z |
-0.443 |
-0.508 |
-43.889 |
|
Traceless |
| x | y | z |
x |
-12.697 |
1.322 |
-0.443 |
y |
1.322 |
7.071 |
-0.508 |
z |
-0.443 |
-0.508 |
5.627 |
|
Polar |
3z2-r2 | 11.254 |
x2-y2 | -13.179 |
xy | 1.322 |
xz | -0.443 |
yz | -0.508 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.021 |
-1.154 |
0.545 |
y |
-1.154 |
5.996 |
-0.190 |
z |
0.545 |
-0.190 |
4.898 |
<r2> (average value of r
2) Å
2
<r2> |
255.144 |
(<r2>)1/2 |
15.973 |