Vibrational Frequencies calculated at HF/aug-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 |
Ag |
3292 |
2997 |
0.00 |
181.55 |
0.13 |
0.23 |
| 2 |
Ag |
1815 |
1652 |
0.00 |
58.90 |
0.02 |
0.04 |
| 3 |
Ag |
1474 |
1342 |
0.00 |
61.22 |
0.19 |
0.32 |
| 4 |
Au |
1135 |
1033 |
0.00 |
0.00 |
0.75 |
0.86 |
| 5 |
B1u |
3270 |
2977 |
19.57 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1590 |
1447 |
12.19 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
1104 |
1006 |
0.00 |
8.26 |
0.75 |
0.86 |
| 8 |
B2u |
3371 |
3069 |
25.92 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
890 |
810 |
0.01 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3342 |
3043 |
0.00 |
115.75 |
0.75 |
0.86 |
| 11 |
B3g |
1344 |
1223 |
0.00 |
0.23 |
0.75 |
0.86 |
| 12 |
B3u |
1084 |
987 |
117.55 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11854.9 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 10792.7 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/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.914 |
|
|
|
| 2 |
C |
-0.914 |
|
|
|
| 3 |
H |
0.457 |
|
|
|
| 4 |
H |
0.457 |
|
|
|
| 5 |
H |
0.457 |
|
|
|
| 6 |
H |
0.457 |
|
|
|
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 |
-15.957 |
0.000 |
0.000 |
| y |
0.000 |
-12.406 |
0.000 |
| z |
0.000 |
0.000 |
-12.158 |
|
| Traceless |
| | x | y | z |
| x |
-3.674 |
0.000 |
0.000 |
| y |
0.000 |
1.651 |
0.000 |
| z |
0.000 |
0.000 |
2.023 |
|
| Polar |
| 3z2-r2 | 4.046 |
| x2-y2 | -3.550 |
| 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 |
3.309 |
0.000 |
0.000 |
| y |
0.000 |
3.548 |
0.000 |
| z |
0.000 |
0.000 |
5.281 |
<r2> (average value of r
2) Å
2
| <r2> |
22.930 |
| (<r2>)1/2 |
4.789 |