Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ
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 |
3145 |
3139 |
16.52 |
|
|
|
2 |
A |
3063 |
3057 |
4.39 |
|
|
|
3 |
A |
3054 |
3048 |
4.60 |
|
|
|
4 |
A |
2931 |
2925 |
22.44 |
|
|
|
5 |
A |
1647 |
1643 |
1.22 |
|
|
|
6 |
A |
1413 |
1411 |
4.60 |
|
|
|
7 |
A |
1396 |
1394 |
0.90 |
|
|
|
8 |
A |
1280 |
1278 |
0.18 |
|
|
|
9 |
A |
1213 |
1211 |
0.07 |
|
|
|
10 |
A |
1046 |
1044 |
2.84 |
|
|
|
11 |
A |
981 |
979 |
12.56 |
|
|
|
12 |
A |
919 |
917 |
39.00 |
|
|
|
13 |
A |
882 |
880 |
2.73 |
|
|
|
14 |
A |
656 |
654 |
11.14 |
|
|
|
15 |
A |
364 |
364 |
0.49 |
|
|
|
16 |
A |
291 |
290 |
0.17 |
|
|
|
17 |
A |
88 |
88 |
0.01 |
|
|
|
18 |
A |
3144 |
3138 |
20.45 |
|
|
|
19 |
A |
3061 |
3056 |
10.08 |
|
|
|
20 |
A |
3054 |
3048 |
29.90 |
|
|
|
21 |
A |
2972 |
2966 |
15.22 |
|
|
|
22 |
A |
1629 |
1626 |
34.37 |
|
|
|
23 |
A |
1401 |
1399 |
2.45 |
|
|
|
24 |
A |
1284 |
1282 |
0.53 |
|
|
|
25 |
A |
1248 |
1245 |
4.72 |
|
|
|
26 |
A |
1127 |
1125 |
3.14 |
|
|
|
27 |
A |
982 |
980 |
17.47 |
|
|
|
28 |
A |
933 |
931 |
2.71 |
|
|
|
29 |
A |
918 |
916 |
37.16 |
|
|
|
30 |
A |
865 |
863 |
8.64 |
|
|
|
31 |
A |
590 |
588 |
12.48 |
|
|
|
32 |
A |
442 |
441 |
3.38 |
|
|
|
33 |
A |
102 |
102 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24060.6 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 24014.9 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.246 |
|
|
|
2 |
C |
1.344 |
|
|
|
3 |
C |
1.344 |
|
|
|
4 |
C |
0.571 |
|
|
|
5 |
C |
0.571 |
|
|
|
6 |
H |
-0.447 |
|
|
|
7 |
H |
-0.447 |
|
|
|
8 |
H |
-0.797 |
|
|
|
9 |
H |
-0.797 |
|
|
|
10 |
H |
-0.618 |
|
|
|
11 |
H |
-0.618 |
|
|
|
12 |
H |
-0.676 |
|
|
|
13 |
H |
-0.676 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.148 |
0.148 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.901 |
0.734 |
0.000 |
y |
0.734 |
-33.381 |
0.000 |
z |
0.000 |
0.000 |
-33.528 |
|
Traceless |
| x | y | z |
x |
1.554 |
0.734 |
0.000 |
y |
0.734 |
-0.667 |
0.000 |
z |
0.000 |
0.000 |
-0.886 |
|
Polar |
3z2-r2 | -1.773 |
x2-y2 | 1.480 |
xy | 0.734 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.105 |
2.833 |
0.000 |
y |
2.833 |
12.987 |
0.000 |
z |
0.000 |
0.000 |
8.237 |
<r2> (average value of r
2) Å
2
<r2> |
162.454 |
(<r2>)1/2 |
12.746 |