Vibrational Frequencies calculated at HF/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 |
Ag |
3303 |
3012 |
0.00 |
183.65 |
0.13 |
0.24 |
2 |
Ag |
1812 |
1653 |
0.00 |
64.82 |
0.02 |
0.04 |
3 |
Ag |
1468 |
1338 |
0.00 |
59.69 |
0.19 |
0.32 |
4 |
Au |
1146 |
1045 |
0.00 |
0.00 |
0.75 |
0.86 |
5 |
B1u |
3283 |
2994 |
19.61 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
1578 |
1439 |
12.48 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
1126 |
1026 |
0.00 |
7.45 |
0.75 |
0.86 |
8 |
B2u |
3392 |
3094 |
26.36 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
884 |
806 |
0.00 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
3365 |
3069 |
0.00 |
118.37 |
0.75 |
0.86 |
11 |
B3g |
1331 |
1214 |
0.00 |
0.22 |
0.75 |
0.86 |
12 |
B3u |
1089 |
993 |
118.10 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11887.4 cm
-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 10841.3 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 HF/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.027 |
|
|
|
2 |
C |
1.027 |
|
|
|
3 |
H |
-0.514 |
|
|
|
4 |
H |
-0.514 |
|
|
|
5 |
H |
-0.514 |
|
|
|
6 |
H |
-0.514 |
|
|
|
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 |
-16.093 |
0.000 |
0.000 |
y |
0.000 |
-12.440 |
0.000 |
z |
0.000 |
0.000 |
-12.206 |
|
Traceless |
| x | y | z |
x |
-3.770 |
0.000 |
0.000 |
y |
0.000 |
1.710 |
0.000 |
z |
0.000 |
0.000 |
2.061 |
|
Polar |
3z2-r2 | 4.121 |
x2-y2 | -3.653 |
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 |
3.365 |
0.000 |
0.000 |
y |
0.000 |
3.617 |
0.000 |
z |
0.000 |
0.000 |
5.377 |
<r2> (average value of r
2) Å
2
<r2> |
23.167 |
(<r2>)1/2 |
4.813 |