Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3290 |
2989 |
0.00 |
171.43 |
0.15 |
0.26 |
2 |
Ag |
1814 |
1648 |
0.00 |
57.30 |
0.03 |
0.06 |
3 |
Ag |
1474 |
1339 |
0.00 |
58.41 |
0.21 |
0.35 |
4 |
Au |
1139 |
1035 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3268 |
2969 |
18.80 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
1589 |
1443 |
13.00 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
1106 |
1005 |
0.00 |
8.42 |
0.75 |
0.86 |
8 |
B2u |
3370 |
3062 |
25.28 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
890 |
808 |
0.00 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
3341 |
3036 |
0.00 |
115.95 |
0.75 |
0.86 |
11 |
B3g |
1342 |
1219 |
0.00 |
0.43 |
0.75 |
0.86 |
12 |
B3u |
1085 |
986 |
119.36 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11852.7 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 10769.3 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.251 |
|
|
|
2 |
C |
-0.251 |
|
|
|
3 |
H |
0.126 |
|
|
|
4 |
H |
0.126 |
|
|
|
5 |
H |
0.126 |
|
|
|
6 |
H |
0.126 |
|
|
|
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 |
-16.022 |
0.000 |
0.000 |
y |
0.000 |
-12.403 |
0.000 |
z |
0.000 |
0.000 |
-12.101 |
|
Traceless |
| x | y | z |
x |
-3.770 |
0.000 |
0.000 |
y |
0.000 |
1.658 |
0.000 |
z |
0.000 |
0.000 |
2.112 |
|
Polar |
3z2-r2 | 4.224 |
x2-y2 | -3.619 |
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 |
3.221 |
0.000 |
0.000 |
y |
0.000 |
3.416 |
0.000 |
z |
0.000 |
0.000 |
5.206 |
<r2> (average value of r
2) Å
2
<r2> |
22.934 |
(<r2>)1/2 |
4.789 |