Vibrational Frequencies calculated at PBEPBEultrafine/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3077 |
3041 |
0.00 |
230.08 |
0.14 |
0.25 |
2 |
Ag |
1644 |
1626 |
0.00 |
13.65 |
0.02 |
0.03 |
3 |
Ag |
1345 |
1330 |
0.00 |
33.17 |
0.34 |
0.51 |
4 |
Au |
1033 |
1022 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3063 |
3029 |
17.27 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
1426 |
1409 |
9.70 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
932 |
921 |
0.00 |
0.55 |
0.75 |
0.86 |
8 |
B2u |
3164 |
3128 |
23.01 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
810 |
801 |
1.18 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
3136 |
3100 |
0.00 |
127.65 |
0.75 |
0.86 |
11 |
B3g |
1201 |
1187 |
0.00 |
0.46 |
0.75 |
0.86 |
12 |
B3u |
940 |
929 |
108.80 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 10885.5 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 10761.4 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.233 |
|
|
|
2 |
C |
-0.233 |
|
|
|
3 |
H |
0.117 |
|
|
|
4 |
H |
0.117 |
|
|
|
5 |
H |
0.117 |
|
|
|
6 |
H |
0.117 |
|
|
|
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 |
-15.740 |
0.000 |
0.000 |
y |
0.000 |
-12.362 |
0.000 |
z |
0.000 |
0.000 |
-12.406 |
|
Traceless |
| x | y | z |
x |
-3.356 |
0.000 |
0.000 |
y |
0.000 |
1.711 |
0.000 |
z |
0.000 |
0.000 |
1.645 |
|
Polar |
3z2-r2 | 3.290 |
x2-y2 | -3.378 |
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 |
2.360 |
0.000 |
0.000 |
y |
0.000 |
3.331 |
0.000 |
z |
0.000 |
0.000 |
5.214 |
<r2> (average value of r
2) Å
2
<r2> |
23.389 |
(<r2>)1/2 |
4.836 |