Vibrational Frequencies calculated at HF/Def2TZVPP
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 |
3351 |
3037 |
0.00 |
379.17 |
0.11 |
0.20 |
2 |
A1g |
1072 |
972 |
0.00 |
75.42 |
0.04 |
0.08 |
3 |
A2g |
1499 |
1358 |
0.00 |
0.00 |
0.00 |
0.00 |
4 |
A2u |
759 |
688 |
134.52 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3310 |
3000 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
1096 |
993 |
0.00 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
1121 |
1016 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
B2g |
771 |
698 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
1337 |
1212 |
0.00 |
0.00 |
0.00 |
0.00 |
10 |
B2u |
1171 |
1061 |
0.00 |
0.00 |
0.00 |
0.00 |
11 |
E1g |
956 |
867 |
0.00 |
0.56 |
0.75 |
0.86 |
11 |
E1g |
956 |
867 |
0.00 |
0.56 |
0.75 |
0.86 |
12 |
E1u |
3340 |
3027 |
45.89 |
0.00 |
0.00 |
0.00 |
12 |
E1u |
3340 |
3027 |
45.89 |
0.00 |
0.00 |
0.00 |
13 |
E1u |
1635 |
1482 |
10.81 |
0.00 |
0.00 |
0.00 |
13 |
E1u |
1635 |
1482 |
10.81 |
0.00 |
0.00 |
0.00 |
14 |
E1u |
1129 |
1023 |
3.82 |
0.00 |
0.00 |
0.00 |
14 |
E1u |
1129 |
1023 |
3.82 |
0.00 |
0.00 |
0.00 |
15 |
E2g |
3321 |
3010 |
0.00 |
119.30 |
0.75 |
0.86 |
15 |
E2g |
3321 |
3010 |
0.00 |
119.30 |
0.75 |
0.86 |
16 |
E2g |
1773 |
1607 |
0.00 |
12.89 |
0.75 |
0.86 |
16 |
E2g |
1773 |
1607 |
0.00 |
12.89 |
0.75 |
0.86 |
17 |
E2g |
1282 |
1162 |
0.00 |
4.49 |
0.75 |
0.86 |
17 |
E2g |
1282 |
1162 |
0.00 |
4.49 |
0.75 |
0.86 |
18 |
E2g |
663 |
601 |
0.00 |
4.36 |
0.75 |
0.86 |
18 |
E2g |
663 |
601 |
0.00 |
4.36 |
0.75 |
0.86 |
19 |
E2u |
1102 |
998 |
0.00 |
0.00 |
0.00 |
0.00 |
19 |
E2u |
1102 |
998 |
0.00 |
0.00 |
0.00 |
0.00 |
20 |
E2u |
451 |
409 |
0.00 |
0.00 |
0.00 |
0.00 |
20 |
E2u |
451 |
409 |
0.00 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 23393.9 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 21204.2 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.092 |
|
|
|
2 |
C |
-0.092 |
|
|
|
3 |
C |
-0.092 |
|
|
|
4 |
C |
-0.092 |
|
|
|
5 |
C |
-0.092 |
|
|
|
6 |
C |
-0.092 |
|
|
|
7 |
H |
0.092 |
|
|
|
8 |
H |
0.092 |
|
|
|
9 |
H |
0.092 |
|
|
|
10 |
H |
0.092 |
|
|
|
11 |
H |
0.092 |
|
|
|
12 |
H |
0.092 |
|
|
|
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 |
-31.892 |
0.000 |
0.000 |
y |
0.000 |
-31.892 |
0.000 |
z |
0.000 |
0.000 |
-40.560 |
|
Traceless |
| x | y | z |
x |
4.334 |
0.000 |
0.000 |
y |
0.000 |
4.334 |
0.000 |
z |
0.000 |
0.000 |
-8.668 |
|
Polar |
3z2-r2 | -17.336 |
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 |
11.061 |
0.000 |
0.000 |
y |
0.000 |
11.061 |
0.000 |
z |
0.000 |
0.000 |
5.841 |
<r2> (average value of r
2) Å
2
<r2> |
126.730 |
(<r2>)1/2 |
11.257 |