Vibrational Frequencies calculated at B3LYP/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' |
3270 |
3153 |
2.33 |
|
|
|
2 |
A' |
3180 |
3066 |
0.45 |
|
|
|
3 |
A' |
3119 |
3007 |
24.59 |
|
|
|
4 |
A' |
3046 |
2937 |
23.77 |
|
|
|
5 |
A' |
3035 |
2926 |
14.94 |
|
|
|
6 |
A' |
1704 |
1643 |
51.97 |
|
|
|
7 |
A' |
1515 |
1461 |
5.31 |
|
|
|
8 |
A' |
1481 |
1428 |
8.44 |
|
|
|
9 |
A' |
1434 |
1382 |
2.77 |
|
|
|
10 |
A' |
1413 |
1362 |
3.45 |
|
|
|
11 |
A' |
1376 |
1327 |
6.78 |
|
|
|
12 |
A' |
1145 |
1104 |
66.97 |
|
|
|
13 |
A' |
1076 |
1037 |
2.62 |
|
|
|
14 |
A' |
1018 |
981 |
2.31 |
|
|
|
15 |
A' |
865 |
835 |
12.28 |
|
|
|
16 |
A' |
671 |
647 |
37.11 |
|
|
|
17 |
A' |
426 |
411 |
2.19 |
|
|
|
18 |
A' |
360 |
347 |
3.14 |
|
|
|
19 |
A' |
253 |
244 |
0.32 |
|
|
|
20 |
A" |
3118 |
3007 |
29.40 |
|
|
|
21 |
A" |
3062 |
2953 |
5.43 |
|
|
|
22 |
A" |
1504 |
1450 |
9.02 |
|
|
|
23 |
A" |
1293 |
1246 |
0.79 |
|
|
|
24 |
A" |
1113 |
1073 |
1.55 |
|
|
|
25 |
A" |
903 |
870 |
51.67 |
|
|
|
26 |
A" |
807 |
778 |
0.42 |
|
|
|
27 |
A" |
700 |
675 |
0.10 |
|
|
|
28 |
A" |
443 |
427 |
9.04 |
|
|
|
29 |
A" |
259 |
249 |
0.10 |
|
|
|
30 |
A" |
101 |
97 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21842.7 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 21060.7 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.628 |
|
|
-0.113 |
2 |
H |
0.154 |
|
|
0.032 |
3 |
H |
0.158 |
|
|
0.034 |
4 |
H |
0.158 |
|
|
0.034 |
5 |
C |
-0.167 |
|
|
0.155 |
6 |
H |
0.169 |
|
|
0.004 |
7 |
H |
0.169 |
|
|
0.004 |
8 |
C |
-0.508 |
|
|
-0.437 |
9 |
H |
0.143 |
|
|
0.176 |
10 |
C |
0.115 |
|
|
0.072 |
11 |
Cl |
0.082 |
|
|
-0.151 |
12 |
H |
0.152 |
|
|
0.192 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.928 |
-0.485 |
0.000 |
1.988 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
2.014 |
-0.456 |
0.000 |
2.064 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.631 |
0.063 |
0.000 |
y |
0.063 |
-36.566 |
0.000 |
z |
0.000 |
0.000 |
-40.284 |
|
Traceless |
| x | y | z |
x |
-1.206 |
0.063 |
0.000 |
y |
0.063 |
3.391 |
0.000 |
z |
0.000 |
0.000 |
-2.185 |
|
Polar |
3z2-r2 | -4.370 |
x2-y2 | -3.065 |
xy | 0.063 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.612 |
0.480 |
0.000 |
y |
0.480 |
9.657 |
0.000 |
z |
0.000 |
0.000 |
6.498 |
<r2> (average value of r
2) Å
2
<r2> |
183.138 |
(<r2>)1/2 |
13.533 |