Vibrational Frequencies calculated at BLYP/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' |
3157 |
3140 |
7.94 |
|
|
|
2 |
A' |
3084 |
3067 |
9.67 |
|
|
|
3 |
A' |
3034 |
3018 |
34.67 |
|
|
|
4 |
A' |
2966 |
2950 |
25.95 |
|
|
|
5 |
A' |
2931 |
2916 |
32.83 |
|
|
|
6 |
A' |
1626 |
1617 |
16.78 |
|
|
|
7 |
A' |
1476 |
1468 |
5.59 |
|
|
|
8 |
A' |
1439 |
1432 |
2.51 |
|
|
|
9 |
A' |
1382 |
1375 |
5.52 |
|
|
|
10 |
A' |
1333 |
1325 |
27.62 |
|
|
|
11 |
A' |
1288 |
1282 |
1.87 |
|
|
|
12 |
A' |
1226 |
1219 |
7.13 |
|
|
|
13 |
A' |
1062 |
1057 |
0.45 |
|
|
|
14 |
A' |
1015 |
1010 |
6.25 |
|
|
|
15 |
A' |
853 |
848 |
7.00 |
|
|
|
16 |
A' |
784 |
780 |
70.69 |
|
|
|
17 |
A' |
501 |
498 |
5.22 |
|
|
|
18 |
A' |
314 |
312 |
1.16 |
|
|
|
19 |
A' |
175 |
174 |
0.43 |
|
|
|
20 |
A" |
3029 |
3013 |
35.07 |
|
|
|
21 |
A" |
2948 |
2932 |
14.97 |
|
|
|
22 |
A" |
1470 |
1462 |
8.30 |
|
|
|
23 |
A" |
1254 |
1248 |
0.35 |
|
|
|
24 |
A" |
1072 |
1066 |
1.96 |
|
|
|
25 |
A" |
930 |
925 |
42.47 |
|
|
|
26 |
A" |
799 |
795 |
8.87 |
|
|
|
27 |
A" |
703 |
699 |
0.00 |
|
|
|
28 |
A" |
287 |
285 |
0.96 |
|
|
|
29 |
A" |
189 |
188 |
0.78 |
|
|
|
30 |
A" |
138 |
137 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21231.2 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 21118.7 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.600 |
|
|
|
2 |
H |
0.147 |
|
|
|
3 |
H |
0.155 |
|
|
|
4 |
H |
0.155 |
|
|
|
5 |
C |
-0.283 |
|
|
|
6 |
H |
0.152 |
|
|
|
7 |
H |
0.152 |
|
|
|
8 |
C |
-0.265 |
|
|
|
9 |
Cl |
0.042 |
|
|
|
10 |
H |
0.161 |
|
|
|
11 |
C |
0.051 |
|
|
|
12 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.076 |
-2.039 |
0.000 |
2.306 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.509 |
1.512 |
0.000 |
y |
1.512 |
-39.253 |
0.000 |
z |
0.000 |
0.000 |
-40.555 |
|
Traceless |
| x | y | z |
x |
1.394 |
1.512 |
0.000 |
y |
1.512 |
0.279 |
0.000 |
z |
0.000 |
0.000 |
-1.673 |
|
Polar |
3z2-r2 | -3.347 |
x2-y2 | 0.744 |
xy | 1.512 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
228.530 |
(<r2>)1/2 |
15.117 |