Vibrational Frequencies calculated at B1B95/6-31G
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 |
3201 |
3053 |
0.00 |
186.93 |
0.12 |
0.21 |
2 |
Ag |
1732 |
1651 |
0.00 |
7.60 |
0.07 |
0.13 |
3 |
Ag |
1422 |
1356 |
0.00 |
36.43 |
0.43 |
0.60 |
4 |
Au |
1080 |
1030 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3180 |
3033 |
16.07 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
1519 |
1449 |
8.32 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
1020 |
973 |
0.00 |
1.25 |
0.75 |
0.86 |
8 |
B2u |
3292 |
3140 |
36.70 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
859 |
820 |
2.33 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
3263 |
3112 |
0.00 |
120.36 |
0.75 |
0.86 |
11 |
B3g |
1271 |
1212 |
0.00 |
1.55 |
0.75 |
0.86 |
12 |
B3u |
1010 |
963 |
121.13 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11424.0 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10895.1 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.300 |
|
|
|
2 |
C |
-0.300 |
|
|
|
3 |
H |
0.150 |
|
|
|
4 |
H |
0.150 |
|
|
|
5 |
H |
0.150 |
|
|
|
6 |
H |
0.150 |
|
|
|
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 |
-15.113 |
0.000 |
0.000 |
y |
0.000 |
-12.071 |
0.000 |
z |
0.000 |
0.000 |
-11.922 |
|
Traceless |
| x | y | z |
x |
-3.116 |
0.000 |
0.000 |
y |
0.000 |
1.446 |
0.000 |
z |
0.000 |
0.000 |
1.670 |
|
Polar |
3z2-r2 | 3.341 |
x2-y2 | -3.041 |
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 |
1.105 |
0.000 |
0.000 |
y |
0.000 |
2.941 |
0.000 |
z |
0.000 |
0.000 |
4.556 |
<r2> (average value of r
2) Å
2
<r2> |
22.985 |
(<r2>)1/2 |
4.794 |