Vibrational Frequencies calculated at B2PLYP/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 |
3511 |
3511 |
0.00 |
145.83 |
0.19 |
0.31 |
2 |
Ag |
1774 |
1774 |
0.00 |
26.30 |
0.72 |
0.84 |
3 |
Ag |
1432 |
1432 |
0.00 |
7.77 |
0.26 |
0.41 |
4 |
Ag |
1237 |
1237 |
0.00 |
10.03 |
0.65 |
0.79 |
5 |
Ag |
897 |
897 |
0.00 |
25.46 |
0.10 |
0.18 |
6 |
Ag |
455 |
455 |
0.00 |
3.07 |
0.48 |
0.65 |
7 |
Au |
1033 |
1033 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
436 |
436 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
886 |
886 |
0.00 |
5.78 |
0.75 |
0.86 |
10 |
B1u |
3492 |
3492 |
2.13 |
0.00 |
0.45 |
0.62 |
11 |
B1u |
1669 |
1669 |
171.85 |
0.00 |
0.56 |
0.71 |
12 |
B1u |
1395 |
1395 |
38.91 |
0.00 |
0.54 |
0.70 |
13 |
B1u |
1063 |
1063 |
1.49 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
780 |
780 |
7.36 |
0.00 |
0.48 |
0.65 |
15 |
B2g |
1005 |
1005 |
0.00 |
2.89 |
0.75 |
0.86 |
16 |
B2g |
740 |
740 |
0.00 |
0.00 |
0.75 |
0.86 |
17 |
B2g |
380 |
380 |
0.00 |
1.31 |
0.75 |
0.86 |
18 |
B2u |
3509 |
3509 |
23.00 |
0.00 |
0.47 |
0.64 |
19 |
B2u |
1526 |
1526 |
0.00 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1263 |
1263 |
9.41 |
0.00 |
0.44 |
0.61 |
21 |
B2u |
1173 |
1173 |
2.68 |
0.00 |
0.44 |
0.61 |
22 |
B2u |
338 |
338 |
1.85 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3497 |
3497 |
0.00 |
82.35 |
0.75 |
0.86 |
24 |
B3g |
1684 |
1684 |
0.00 |
5.28 |
0.75 |
0.86 |
25 |
B3g |
1384 |
1384 |
0.00 |
2.71 |
0.75 |
0.86 |
26 |
B3g |
671 |
671 |
0.00 |
6.01 |
0.75 |
0.86 |
27 |
B3g |
436 |
436 |
0.00 |
0.57 |
0.75 |
0.86 |
28 |
B3u |
867 |
867 |
42.38 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
530 |
530 |
1.71 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
161 |
161 |
0.28 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 19609.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19609.9 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 B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.098 |
|
|
|
2 |
C |
0.098 |
|
|
|
3 |
C |
-0.090 |
|
|
|
4 |
C |
-0.090 |
|
|
|
5 |
C |
-0.090 |
|
|
|
6 |
C |
-0.090 |
|
|
|
7 |
F |
-0.079 |
|
|
|
8 |
F |
-0.079 |
|
|
|
9 |
H |
0.081 |
|
|
|
10 |
H |
0.081 |
|
|
|
11 |
H |
0.081 |
|
|
|
12 |
H |
0.081 |
|
|
|
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 |
-41.239 |
0.000 |
0.000 |
y |
0.000 |
-36.517 |
0.000 |
z |
0.000 |
0.000 |
-42.651 |
|
Traceless |
| x | y | z |
x |
-1.656 |
0.000 |
0.000 |
y |
0.000 |
5.428 |
0.000 |
z |
0.000 |
0.000 |
-3.772 |
|
Polar |
3z2-r2 | -7.545 |
x2-y2 | -4.723 |
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 |
0.958 |
0.000 |
0.000 |
y |
0.000 |
7.028 |
0.000 |
z |
0.000 |
0.000 |
8.489 |
<r2> (average value of r
2) Å
2
<r2> |
261.963 |
(<r2>)1/2 |
16.185 |