Vibrational Frequencies calculated at B1B95/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
3223 |
3094 |
0.00 |
407.30 |
0.13 |
0.22 |
2 |
A1g |
1030 |
989 |
0.00 |
58.46 |
0.09 |
0.16 |
3 |
A2g |
1377 |
1322 |
0.00 |
0.00 |
0.75 |
0.86 |
4 |
A2u |
692 |
664 |
113.08 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3186 |
3059 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
1015 |
974 |
0.00 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
1024 |
983 |
0.00 |
0.00 |
0.75 |
0.86 |
8 |
B2g |
724 |
695 |
0.00 |
0.00 |
0.75 |
0.86 |
9 |
B2u |
1371 |
1317 |
0.00 |
0.00 |
0.00 |
0.00 |
10 |
B2u |
1173 |
1126 |
0.00 |
0.00 |
0.00 |
0.00 |
11 |
E1g |
869 |
835 |
0.00 |
0.82 |
0.75 |
0.86 |
11 |
E1g |
869 |
835 |
0.00 |
0.82 |
0.75 |
0.86 |
12 |
E1u |
3213 |
3084 |
39.17 |
0.00 |
0.00 |
0.00 |
12 |
E1u |
3213 |
3084 |
39.13 |
0.00 |
0.00 |
0.00 |
13 |
E1u |
1524 |
1463 |
8.84 |
0.00 |
0.00 |
0.00 |
13 |
E1u |
1524 |
1463 |
8.89 |
0.00 |
0.00 |
0.00 |
14 |
E1u |
1075 |
1032 |
5.55 |
0.00 |
0.00 |
0.00 |
14 |
E1u |
1075 |
1032 |
5.57 |
0.00 |
0.00 |
0.00 |
15 |
E2g |
3196 |
3069 |
0.00 |
141.51 |
0.75 |
0.86 |
15 |
E2g |
3196 |
3069 |
0.00 |
141.51 |
0.75 |
0.86 |
16 |
E2g |
1671 |
1605 |
0.00 |
8.81 |
0.75 |
0.86 |
16 |
E2g |
1671 |
1605 |
0.00 |
8.80 |
0.75 |
0.86 |
17 |
E2g |
1201 |
1153 |
0.00 |
6.88 |
0.75 |
0.86 |
17 |
E2g |
1201 |
1153 |
0.00 |
6.88 |
0.75 |
0.86 |
18 |
E2g |
614 |
590 |
0.00 |
4.01 |
0.75 |
0.86 |
18 |
E2g |
614 |
590 |
0.00 |
4.01 |
0.75 |
0.86 |
19 |
E2u |
991 |
952 |
0.00 |
0.00 |
0.00 |
0.00 |
19 |
E2u |
991 |
952 |
0.00 |
0.00 |
0.00 |
0.00 |
20 |
E2u |
410 |
393 |
0.00 |
0.00 |
0.00 |
0.00 |
20 |
E2u |
410 |
393 |
0.00 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 22170.3 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 21285.7 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.108 |
|
|
|
2 |
C |
-0.108 |
|
|
|
3 |
C |
-0.108 |
|
|
|
4 |
C |
-0.108 |
|
|
|
5 |
C |
-0.108 |
|
|
|
6 |
C |
-0.108 |
|
|
|
7 |
H |
0.108 |
|
|
|
8 |
H |
0.108 |
|
|
|
9 |
H |
0.108 |
|
|
|
10 |
H |
0.108 |
|
|
|
11 |
H |
0.108 |
|
|
|
12 |
H |
0.108 |
|
|
|
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 |
-31.357 |
0.000 |
0.000 |
y |
0.000 |
-31.357 |
0.000 |
z |
0.000 |
0.000 |
-39.421 |
|
Traceless |
| x | y | z |
x |
4.032 |
0.000 |
0.000 |
y |
0.000 |
4.032 |
0.000 |
z |
0.000 |
0.000 |
-8.064 |
|
Polar |
3z2-r2 | -16.129 |
x2-y2 | 0.000 |
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 |
10.912 |
0.000 |
0.000 |
y |
0.000 |
10.909 |
0.000 |
z |
0.000 |
0.000 |
4.176 |
<r2> (average value of r
2) Å
2
<r2> |
127.164 |
(<r2>)1/2 |
11.277 |