Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3552 |
3506 |
0.00 |
|
|
|
2 |
Ag |
1770 |
1747 |
0.00 |
|
|
|
3 |
Ag |
1384 |
1366 |
0.00 |
|
|
|
4 |
Ag |
1178 |
1163 |
0.00 |
|
|
|
5 |
Ag |
792 |
782 |
0.00 |
|
|
|
6 |
Ag |
546 |
539 |
0.00 |
|
|
|
7 |
Ag |
386 |
381 |
0.00 |
|
|
|
8 |
Au |
707 |
697 |
161.01 |
|
|
|
9 |
Au |
445 |
439 |
49.10 |
|
|
|
10 |
Au |
118 |
116 |
6.44 |
|
|
|
11 |
Bg |
807 |
796 |
0.00 |
|
|
|
12 |
Bg |
701 |
691 |
0.00 |
|
|
|
13 |
Bu |
3554 |
3508 |
217.29 |
|
|
|
14 |
Bu |
1802 |
1779 |
436.70 |
|
|
|
15 |
Bu |
1297 |
1280 |
741.42 |
|
|
|
16 |
Bu |
1162 |
1147 |
33.68 |
|
|
|
17 |
Bu |
655 |
646 |
21.03 |
|
|
|
18 |
Bu |
242 |
239 |
54.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10548.5 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 10411.4 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.965 |
|
|
|
2 |
C |
0.965 |
|
|
|
3 |
O |
-0.549 |
|
|
|
4 |
O |
-0.549 |
|
|
|
5 |
O |
-0.713 |
|
|
|
6 |
O |
-0.713 |
|
|
|
7 |
H |
0.297 |
|
|
|
8 |
H |
0.297 |
|
|
|
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 |
-30.847 |
3.835 |
0.000 |
y |
3.835 |
-41.989 |
0.000 |
z |
0.000 |
0.000 |
-31.929 |
|
Traceless |
| x | y | z |
x |
6.112 |
3.835 |
0.000 |
y |
3.835 |
-10.601 |
0.000 |
z |
0.000 |
0.000 |
4.489 |
|
Polar |
3z2-r2 | 8.978 |
x2-y2 | 11.142 |
xy | 3.835 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.639 |
-0.196 |
0.000 |
y |
-0.196 |
6.540 |
0.000 |
z |
0.000 |
0.000 |
3.885 |
<r2> (average value of r
2) Å
2
<r2> |
136.210 |
(<r2>)1/2 |
11.671 |