Vibrational Frequencies calculated at wB97X-D/STO-3G
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 |
3517 |
3517 |
0.00 |
143.24 |
0.18 |
0.31 |
2 |
Ag |
1811 |
1811 |
0.00 |
24.80 |
0.73 |
0.85 |
3 |
Ag |
1447 |
1447 |
0.00 |
7.51 |
0.26 |
0.41 |
4 |
Ag |
1246 |
1246 |
0.00 |
10.50 |
0.66 |
0.80 |
5 |
Ag |
912 |
912 |
0.00 |
25.57 |
0.10 |
0.18 |
6 |
Ag |
460 |
460 |
0.00 |
3.12 |
0.49 |
0.66 |
7 |
Au |
1041 |
1041 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
437 |
437 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
889 |
889 |
0.00 |
5.72 |
0.75 |
0.86 |
10 |
B1u |
3497 |
3497 |
3.39 |
0.00 |
0.00 |
0.00 |
11 |
B1u |
1685 |
1685 |
192.27 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1397 |
1397 |
38.47 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
1071 |
1071 |
0.57 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
786 |
786 |
9.37 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
1014 |
1014 |
0.00 |
2.90 |
0.75 |
0.86 |
16 |
B2g |
748 |
748 |
0.00 |
0.00 |
0.75 |
0.86 |
17 |
B2g |
382 |
382 |
0.00 |
1.35 |
0.75 |
0.86 |
18 |
B2u |
3515 |
3515 |
33.71 |
0.00 |
0.00 |
0.00 |
19 |
B2u |
1547 |
1547 |
0.01 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1287 |
1287 |
10.31 |
0.00 |
0.00 |
0.00 |
21 |
B2u |
1187 |
1187 |
3.48 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
345 |
345 |
1.59 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3502 |
3502 |
0.00 |
81.39 |
0.75 |
0.86 |
24 |
B3g |
1718 |
1718 |
0.00 |
4.71 |
0.75 |
0.86 |
25 |
B3g |
1388 |
1388 |
0.00 |
2.95 |
0.75 |
0.86 |
26 |
B3g |
674 |
674 |
0.00 |
6.07 |
0.75 |
0.86 |
27 |
B3g |
446 |
446 |
0.00 |
0.51 |
0.75 |
0.86 |
28 |
B3u |
874 |
874 |
47.93 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
534 |
534 |
2.61 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
160 |
160 |
0.22 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 19757.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19757.7 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 wB97X-D/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.093 |
|
|
|
2 |
C |
0.093 |
|
|
|
3 |
C |
-0.099 |
|
|
|
4 |
C |
-0.099 |
|
|
|
5 |
C |
-0.099 |
|
|
|
6 |
C |
-0.099 |
|
|
|
7 |
F |
-0.072 |
|
|
|
8 |
F |
-0.072 |
|
|
|
9 |
H |
0.088 |
|
|
|
10 |
H |
0.088 |
|
|
|
11 |
H |
0.088 |
|
|
|
12 |
H |
0.088 |
|
|
|
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 |
-41.275 |
0.000 |
0.000 |
y |
0.000 |
-36.236 |
0.000 |
z |
0.000 |
0.000 |
-42.153 |
|
Traceless |
| x | y | z |
x |
-2.081 |
0.000 |
0.000 |
y |
0.000 |
5.478 |
0.000 |
z |
0.000 |
0.000 |
-3.398 |
|
Polar |
3z2-r2 | -6.795 |
x2-y2 | -5.039 |
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 |
0.968 |
0.000 |
0.000 |
y |
0.000 |
7.016 |
0.000 |
z |
0.000 |
0.000 |
8.437 |
<r2> (average value of r
2) Å
2
<r2> |
260.223 |
(<r2>)1/2 |
16.131 |