Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
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 |
3179 |
3126 |
12.31 |
|
|
|
2 |
A |
3100 |
3049 |
4.82 |
|
|
|
3 |
A |
3091 |
3040 |
15.40 |
|
|
|
4 |
A |
3088 |
3037 |
9.40 |
|
|
|
5 |
A |
3070 |
3020 |
14.70 |
|
|
|
6 |
A |
3038 |
2987 |
4.45 |
|
|
|
7 |
A |
2992 |
2943 |
13.10 |
|
|
|
8 |
A |
1676 |
1648 |
0.87 |
|
|
|
9 |
A |
1474 |
1450 |
2.55 |
|
|
|
10 |
A |
1467 |
1442 |
7.89 |
|
|
|
11 |
A |
1429 |
1405 |
8.47 |
|
|
|
12 |
A |
1383 |
1360 |
6.55 |
|
|
|
13 |
A |
1307 |
1285 |
2.67 |
|
|
|
14 |
A |
1284 |
1263 |
1.69 |
|
|
|
15 |
A |
1231 |
1210 |
22.85 |
|
|
|
16 |
A |
1173 |
1154 |
13.98 |
|
|
|
17 |
A |
1090 |
1072 |
2.66 |
|
|
|
18 |
A |
1016 |
999 |
34.22 |
|
|
|
19 |
A |
992 |
976 |
13.31 |
|
|
|
20 |
A |
959 |
943 |
5.94 |
|
|
|
21 |
A |
907 |
892 |
34.20 |
|
|
|
22 |
A |
856 |
842 |
9.31 |
|
|
|
23 |
A |
694 |
682 |
35.84 |
|
|
|
24 |
A |
608 |
598 |
19.27 |
|
|
|
25 |
A |
444 |
437 |
8.90 |
|
|
|
26 |
A |
312 |
307 |
1.37 |
|
|
|
27 |
A |
296 |
291 |
1.74 |
|
|
|
28 |
A |
272 |
268 |
5.27 |
|
|
|
29 |
A |
252 |
248 |
0.50 |
|
|
|
30 |
A |
102 |
100 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21389.5 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 21036.6 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.162 |
|
|
|
2 |
C |
-0.015 |
|
|
|
3 |
H |
0.156 |
|
|
|
4 |
C |
-0.352 |
|
|
|
5 |
H |
0.200 |
|
|
|
6 |
C |
-0.291 |
|
|
|
7 |
H |
0.181 |
|
|
|
8 |
H |
0.184 |
|
|
|
9 |
H |
0.176 |
|
|
|
10 |
C |
-0.471 |
|
|
|
11 |
H |
0.155 |
|
|
|
12 |
Cl |
-0.085 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.700 |
1.541 |
-0.286 |
2.312 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.120 |
-2.138 |
-0.011 |
y |
-2.138 |
-38.867 |
-0.166 |
z |
-0.011 |
-0.166 |
-36.197 |
|
Traceless |
| x | y | z |
x |
-0.588 |
-2.138 |
-0.011 |
y |
-2.138 |
-1.709 |
-0.166 |
z |
-0.011 |
-0.166 |
2.296 |
|
Polar |
3z2-r2 | 4.593 |
x2-y2 | 0.747 |
xy | -2.138 |
xz | -0.011 |
yz | -0.166 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.572 |
-0.296 |
-0.533 |
y |
-0.296 |
6.886 |
0.020 |
z |
-0.533 |
0.020 |
6.617 |
<r2> (average value of r
2) Å
2
<r2> |
176.331 |
(<r2>)1/2 |
13.279 |