Vibrational Frequencies calculated at BLYP/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 |
3156 |
3135 |
14.24 |
|
|
|
2 |
A |
3090 |
3070 |
7.07 |
|
|
|
3 |
A |
3075 |
3055 |
9.33 |
|
|
|
4 |
A |
3069 |
3049 |
12.09 |
|
|
|
5 |
A |
3050 |
3030 |
12.88 |
|
|
|
6 |
A |
3039 |
3019 |
1.62 |
|
|
|
7 |
A |
2981 |
2961 |
11.79 |
|
|
|
8 |
A |
1648 |
1637 |
1.18 |
|
|
|
9 |
A |
1523 |
1513 |
4.03 |
|
|
|
10 |
A |
1515 |
1506 |
7.20 |
|
|
|
11 |
A |
1470 |
1461 |
6.63 |
|
|
|
12 |
A |
1421 |
1412 |
8.06 |
|
|
|
13 |
A |
1329 |
1320 |
1.90 |
|
|
|
14 |
A |
1324 |
1316 |
0.82 |
|
|
|
15 |
A |
1235 |
1227 |
19.74 |
|
|
|
16 |
A |
1172 |
1165 |
19.08 |
|
|
|
17 |
A |
1077 |
1070 |
9.75 |
|
|
|
18 |
A |
1033 |
1027 |
12.16 |
|
|
|
19 |
A |
1003 |
997 |
18.72 |
|
|
|
20 |
A |
976 |
970 |
13.44 |
|
|
|
21 |
A |
934 |
928 |
42.08 |
|
|
|
22 |
A |
838 |
833 |
10.87 |
|
|
|
23 |
A |
690 |
686 |
34.33 |
|
|
|
24 |
A |
582 |
579 |
25.60 |
|
|
|
25 |
A |
430 |
428 |
14.11 |
|
|
|
26 |
A |
318 |
316 |
1.25 |
|
|
|
27 |
A |
296 |
294 |
2.26 |
|
|
|
28 |
A |
276 |
274 |
6.32 |
|
|
|
29 |
A |
249 |
247 |
0.27 |
|
|
|
30 |
A |
100 |
99 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21449.7 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 21310.3 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.183 |
|
|
|
2 |
C |
-0.100 |
|
|
|
3 |
H |
0.175 |
|
|
|
4 |
C |
-0.336 |
|
|
|
5 |
H |
0.227 |
|
|
|
6 |
C |
-0.338 |
|
|
|
7 |
H |
0.200 |
|
|
|
8 |
H |
0.203 |
|
|
|
9 |
H |
0.195 |
|
|
|
10 |
C |
-0.504 |
|
|
|
11 |
H |
0.185 |
|
|
|
12 |
Cl |
-0.092 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.882 |
1.633 |
-0.307 |
2.510 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.457 |
-2.380 |
-0.066 |
y |
-2.380 |
-39.227 |
-0.143 |
z |
-0.066 |
-0.143 |
-36.494 |
|
Traceless |
| x | y | z |
x |
-0.596 |
-2.380 |
-0.066 |
y |
-2.380 |
-1.751 |
-0.143 |
z |
-0.066 |
-0.143 |
2.348 |
|
Polar |
3z2-r2 | 4.695 |
x2-y2 | 0.770 |
xy | -2.380 |
xz | -0.066 |
yz | -0.143 |
|
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> |
179.502 |
(<r2>)1/2 |
13.398 |