Vibrational Frequencies calculated at BLYP/daug-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 |
A1 |
3039 |
3039 |
0.00 |
|
|
|
2 |
A1 |
1887 |
1887 |
0.00 |
|
|
|
3 |
A1 |
1382 |
1382 |
0.00 |
|
|
|
4 |
A1 |
730 |
730 |
0.00 |
|
|
|
5 |
B1 |
666 |
666 |
0.00 |
|
|
|
6 |
B2 |
3038 |
3038 |
4.36 |
|
|
|
7 |
B2 |
2155 |
2155 |
171.28 |
|
|
|
8 |
B2 |
1452 |
1452 |
25.34 |
|
|
|
9 |
B2 |
1283 |
1283 |
12.52 |
|
|
|
10 |
E |
3116 |
3116 |
1.27 |
|
|
|
10 |
E |
3116 |
3116 |
1.27 |
|
|
|
11 |
E |
945 |
945 |
0.08 |
|
|
|
11 |
E |
945 |
945 |
0.08 |
|
|
|
12 |
E |
824 |
824 |
51.32 |
|
|
|
12 |
E |
824 |
824 |
51.32 |
|
|
|
13 |
E |
317 |
317 |
0.03 |
|
|
|
13 |
E |
317 |
317 |
0.03 |
|
|
|
14 |
E |
140 |
140 |
4.82 |
|
|
|
14 |
E |
140 |
140 |
4.82 |
|
|
|
15 |
E |
524i |
524i |
0.11 |
|
|
|
15 |
E |
524i |
524i |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12633.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12633.5 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 BLYP/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
3.026 |
|
|
|
2 |
C |
-0.540 |
|
|
|
3 |
C |
-0.540 |
|
|
|
4 |
C |
0.855 |
|
|
|
5 |
C |
0.855 |
|
|
|
6 |
H |
-0.914 |
|
|
|
7 |
H |
-0.914 |
|
|
|
8 |
H |
-0.914 |
|
|
|
9 |
H |
-0.914 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.928 |
0.000 |
0.000 |
y |
0.000 |
-30.928 |
0.000 |
z |
0.000 |
0.000 |
-21.844 |
|
Traceless |
| x | y | z |
x |
-4.542 |
0.000 |
0.000 |
y |
0.000 |
-4.542 |
0.000 |
z |
0.000 |
0.000 |
9.084 |
|
Polar |
3z2-r2 | 18.168 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.422 |
0.000 |
0.000 |
y |
0.000 |
6.422 |
0.000 |
z |
0.000 |
0.000 |
25.013 |
<r2> (average value of r
2) Å
2
<r2> |
163.956 |
(<r2>)1/2 |
12.805 |