Vibrational Frequencies calculated at B1B95/cc-pVDZ
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 |
3255 |
3129 |
0.00 |
|
|
|
2 |
Ag |
1661 |
1597 |
0.00 |
|
|
|
3 |
Ag |
1184 |
1138 |
0.00 |
|
|
|
4 |
Ag |
1139 |
1095 |
0.00 |
|
|
|
5 |
Ag |
762 |
732 |
0.00 |
|
|
|
6 |
Ag |
333 |
320 |
0.00 |
|
|
|
7 |
Au |
983 |
945 |
0.00 |
|
|
|
8 |
Au |
418 |
402 |
0.00 |
|
|
|
9 |
B1g |
835 |
802 |
0.00 |
|
|
|
10 |
B1u |
3239 |
3114 |
1.19 |
|
|
|
11 |
B1u |
1511 |
1452 |
116.16 |
|
|
|
12 |
B1u |
1116 |
1073 |
93.41 |
|
|
|
13 |
B1u |
1019 |
979 |
48.65 |
|
|
|
14 |
B1u |
561 |
540 |
33.64 |
|
|
|
15 |
B2g |
967 |
930 |
0.00 |
|
|
|
16 |
B2g |
713 |
685 |
0.00 |
|
|
|
17 |
B2g |
301 |
290 |
0.00 |
|
|
|
18 |
B2u |
3254 |
3128 |
0.63 |
|
|
|
19 |
B2u |
1437 |
1381 |
5.08 |
|
|
|
20 |
B2u |
1364 |
1311 |
0.01 |
|
|
|
21 |
B2u |
1116 |
1073 |
8.23 |
|
|
|
22 |
B2u |
223 |
215 |
0.98 |
|
|
|
23 |
B3g |
3241 |
3115 |
0.00 |
|
|
|
24 |
B3g |
1656 |
1592 |
0.00 |
|
|
|
25 |
B3g |
1295 |
1245 |
0.00 |
|
|
|
26 |
B3g |
629 |
605 |
0.00 |
|
|
|
27 |
B3g |
350 |
337 |
0.00 |
|
|
|
28 |
B3u |
842 |
809 |
41.90 |
|
|
|
29 |
B3u |
498 |
479 |
17.07 |
|
|
|
30 |
B3u |
104 |
100 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18003.5 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 17305.0 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.180 |
|
|
|
2 |
C |
-0.180 |
|
|
|
3 |
C |
0.112 |
|
|
|
4 |
C |
0.112 |
|
|
|
5 |
C |
0.112 |
|
|
|
6 |
C |
0.112 |
|
|
|
7 |
Cl |
-0.067 |
|
|
|
8 |
Cl |
-0.067 |
|
|
|
9 |
H |
0.012 |
|
|
|
10 |
H |
0.012 |
|
|
|
11 |
H |
0.012 |
|
|
|
12 |
H |
0.012 |
|
|
|
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 |
-61.884 |
0.000 |
0.000 |
y |
0.000 |
-52.152 |
0.000 |
z |
0.000 |
0.000 |
-64.258 |
|
Traceless |
| x | y | z |
x |
-3.679 |
0.000 |
0.000 |
y |
0.000 |
10.919 |
0.000 |
z |
0.000 |
0.000 |
-7.240 |
|
Polar |
3z2-r2 | -14.480 |
x2-y2 | -9.732 |
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 |
4.795 |
0.000 |
0.000 |
y |
0.000 |
11.839 |
0.000 |
z |
0.000 |
0.000 |
19.000 |
<r2> (average value of r
2) Å
2
<r2> |
461.729 |
(<r2>)1/2 |
21.488 |