Vibrational Frequencies calculated at B3LYP/3-21G*
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 |
3173 |
3052 |
0.00 |
|
|
|
2 |
Ag |
3069 |
2952 |
0.00 |
|
|
|
3 |
Ag |
1747 |
1681 |
0.00 |
|
|
|
4 |
Ag |
1512 |
1454 |
0.00 |
|
|
|
5 |
Ag |
1443 |
1388 |
0.00 |
|
|
|
6 |
Ag |
1251 |
1203 |
0.00 |
|
|
|
7 |
Ag |
1025 |
986 |
0.00 |
|
|
|
8 |
Ag |
665 |
640 |
0.00 |
|
|
|
9 |
Ag |
543 |
522 |
0.00 |
|
|
|
10 |
Ag |
375 |
361 |
0.00 |
|
|
|
11 |
Au |
3119 |
3000 |
3.72 |
|
|
|
12 |
Au |
1529 |
1471 |
27.47 |
|
|
|
13 |
Au |
1012 |
973 |
10.06 |
|
|
|
14 |
Au |
388 |
374 |
1.76 |
|
|
|
15 |
Au |
120 |
116 |
2.93 |
|
|
|
16 |
Au |
17 |
17 |
6.34 |
|
|
|
17 |
Bg |
3119 |
3001 |
0.00 |
|
|
|
18 |
Bg |
1535 |
1476 |
0.00 |
|
|
|
19 |
Bg |
1114 |
1072 |
0.00 |
|
|
|
20 |
Bg |
680 |
654 |
0.00 |
|
|
|
21 |
Bg |
50 |
48 |
0.00 |
|
|
|
22 |
Bu |
3173 |
3053 |
13.38 |
|
|
|
23 |
Bu |
3068 |
2952 |
0.03 |
|
|
|
24 |
Bu |
1743 |
1677 |
114.26 |
|
|
|
25 |
Bu |
1515 |
1457 |
32.49 |
|
|
|
26 |
Bu |
1442 |
1387 |
93.91 |
|
|
|
27 |
Bu |
1153 |
1109 |
92.09 |
|
|
|
28 |
Bu |
911 |
876 |
27.78 |
|
|
|
29 |
Bu |
534 |
514 |
29.97 |
|
|
|
30 |
Bu |
251 |
242 |
18.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20637.5 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 19853.3 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 B3LYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.357 |
|
|
|
2 |
C |
0.357 |
|
|
|
3 |
C |
-0.620 |
|
|
|
4 |
C |
-0.620 |
|
|
|
5 |
O |
-0.427 |
|
|
|
6 |
O |
-0.427 |
|
|
|
7 |
H |
0.222 |
|
|
|
8 |
H |
0.222 |
|
|
|
9 |
H |
0.234 |
|
|
|
10 |
H |
0.234 |
|
|
|
11 |
H |
0.234 |
|
|
|
12 |
H |
0.234 |
|
|
|
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 |
-38.179 |
6.918 |
0.000 |
y |
6.918 |
-36.642 |
0.000 |
z |
0.000 |
0.000 |
-33.567 |
|
Traceless |
| x | y | z |
x |
-3.074 |
6.918 |
0.000 |
y |
6.918 |
-0.769 |
0.000 |
z |
0.000 |
0.000 |
3.843 |
|
Polar |
3z2-r2 | 7.686 |
x2-y2 | -1.536 |
xy | 6.918 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.433 |
-0.030 |
0.000 |
y |
-0.030 |
6.532 |
0.000 |
z |
0.000 |
0.000 |
4.135 |
<r2> (average value of r
2) Å
2
<r2> |
162.806 |
(<r2>)1/2 |
12.760 |