Vibrational Frequencies calculated at BLYP/cc-pVTZ
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 |
3392 |
3382 |
57.81 |
|
|
|
2 |
A1 |
3066 |
3057 |
2.76 |
|
|
|
3 |
A1 |
1969 |
1963 |
0.05 |
|
|
|
4 |
A1 |
1424 |
1420 |
1.29 |
|
|
|
5 |
A1 |
1072 |
1069 |
0.84 |
|
|
|
6 |
B1 |
673 |
671 |
41.81 |
|
|
|
7 |
B1 |
405 |
404 |
44.55 |
|
|
|
8 |
B1 |
382 |
381 |
10.70 |
|
|
|
9 |
B2 |
3148 |
3138 |
1.77 |
|
|
|
10 |
B2 |
1007 |
1004 |
0.87 |
|
|
|
11 |
B2 |
580 |
579 |
50.27 |
|
|
|
12 |
B2 |
338 |
337 |
3.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8728.3 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 8702.1 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.303 |
|
|
|
2 |
C |
0.097 |
|
|
|
3 |
C |
-0.150 |
|
|
|
4 |
H |
0.114 |
|
|
|
5 |
H |
0.114 |
|
|
|
6 |
H |
0.127 |
|
|
|
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 |
-0.065 |
0.065 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.191 |
0.000 |
0.000 |
y |
0.000 |
-18.528 |
0.000 |
z |
0.000 |
0.000 |
-13.174 |
|
Traceless |
| x | y | z |
x |
-4.340 |
0.000 |
0.000 |
y |
0.000 |
-1.846 |
0.000 |
z |
0.000 |
0.000 |
6.186 |
|
Polar |
3z2-r2 | 12.371 |
x2-y2 | -1.662 |
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 |
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> |
45.306 |
(<r2>)1/2 |
6.731 |