Vibrational Frequencies calculated at B3LYP/6-311G*
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' |
3162 |
3055 |
12.43 |
|
|
|
2 |
A' |
3129 |
3023 |
24.49 |
|
|
|
3 |
A' |
3115 |
3010 |
17.04 |
|
|
|
4 |
A' |
3039 |
2937 |
15.90 |
|
|
|
5 |
A' |
3025 |
2923 |
34.70 |
|
|
|
6 |
A' |
1734 |
1676 |
13.50 |
|
|
|
7 |
A' |
1513 |
1462 |
10.46 |
|
|
|
8 |
A' |
1503 |
1452 |
5.79 |
|
|
|
9 |
A' |
1438 |
1390 |
7.31 |
|
|
|
10 |
A' |
1426 |
1378 |
0.58 |
|
|
|
11 |
A' |
1367 |
1321 |
1.82 |
|
|
|
12 |
A' |
1155 |
1116 |
40.34 |
|
|
|
13 |
A' |
1089 |
1052 |
28.93 |
|
|
|
14 |
A' |
1012 |
978 |
10.13 |
|
|
|
15 |
A' |
912 |
882 |
23.51 |
|
|
|
16 |
A' |
669 |
646 |
26.45 |
|
|
|
17 |
A' |
434 |
419 |
10.39 |
|
|
|
18 |
A' |
349 |
337 |
0.23 |
|
|
|
19 |
A' |
269 |
260 |
0.37 |
|
|
|
20 |
A" |
3088 |
2983 |
16.11 |
|
|
|
21 |
A" |
3064 |
2961 |
23.71 |
|
|
|
22 |
A" |
1502 |
1451 |
11.85 |
|
|
|
23 |
A" |
1493 |
1443 |
5.77 |
|
|
|
24 |
A" |
1075 |
1039 |
0.23 |
|
|
|
25 |
A" |
1067 |
1031 |
0.48 |
|
|
|
26 |
A" |
853 |
825 |
20.48 |
|
|
|
27 |
A" |
446 |
431 |
6.24 |
|
|
|
28 |
A" |
230 |
222 |
0.50 |
|
|
|
29 |
A" |
169 |
163 |
0.31 |
|
|
|
30 |
A" |
123 |
119 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21724.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 20992.5 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.649 |
|
|
-0.119 |
2 |
H |
0.215 |
|
|
0.059 |
3 |
H |
0.224 |
|
|
0.057 |
4 |
H |
0.224 |
|
|
0.057 |
5 |
C |
-0.099 |
|
|
-0.000 |
6 |
H |
0.221 |
|
|
0.105 |
7 |
C |
-0.125 |
|
|
-0.086 |
8 |
H |
0.238 |
|
|
0.097 |
9 |
H |
0.238 |
|
|
0.097 |
10 |
C |
-0.611 |
|
|
-0.215 |
11 |
Cl |
-0.094 |
|
|
-0.153 |
12 |
H |
0.220 |
|
|
0.100 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.264 |
0.226 |
0.000 |
2.276 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-2.365 |
0.274 |
0.000 |
2.381 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.357 |
0.440 |
0.000 |
y |
0.440 |
-36.041 |
0.000 |
z |
0.000 |
0.000 |
-40.071 |
|
Traceless |
| x | y | z |
x |
-1.302 |
0.440 |
0.000 |
y |
0.440 |
3.673 |
0.000 |
z |
0.000 |
0.000 |
-2.372 |
|
Polar |
3z2-r2 | -4.744 |
x2-y2 | -3.317 |
xy | 0.440 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.007 |
1.402 |
0.000 |
y |
1.402 |
8.952 |
0.000 |
z |
0.000 |
0.000 |
5.270 |
<r2> (average value of r
2) Å
2
<r2> |
185.692 |
(<r2>)1/2 |
13.627 |