Vibrational Frequencies calculated at B3LYP/CEP-31G*
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 |
3125 |
3018 |
0.00 |
|
|
|
2 |
Ag |
3022 |
2919 |
0.00 |
|
|
|
3 |
Ag |
1516 |
1464 |
0.00 |
|
|
|
4 |
Ag |
1452 |
1402 |
0.00 |
|
|
|
5 |
Ag |
1258 |
1215 |
0.00 |
|
|
|
6 |
Ag |
1067 |
1031 |
0.00 |
|
|
|
7 |
Ag |
846 |
817 |
0.00 |
|
|
|
8 |
Ag |
473 |
457 |
0.00 |
|
|
|
9 |
Au |
3091 |
2985 |
136.50 |
|
|
|
10 |
Au |
1457 |
1407 |
9.61 |
|
|
|
11 |
Au |
1162 |
1123 |
0.24 |
|
|
|
12 |
Au |
209 |
201 |
4.09 |
|
|
|
13 |
Au |
41 |
40 |
13.55 |
|
|
|
14 |
Bg |
3090 |
2984 |
0.00 |
|
|
|
15 |
Bg |
1456 |
1406 |
0.00 |
|
|
|
16 |
Bg |
1165 |
1125 |
0.00 |
|
|
|
17 |
Bg |
262 |
253 |
0.00 |
|
|
|
18 |
Bu |
3125 |
3018 |
66.86 |
|
|
|
19 |
Bu |
3018 |
2914 |
127.03 |
|
|
|
20 |
Bu |
1509 |
1458 |
26.33 |
|
|
|
21 |
Bu |
1442 |
1393 |
6.14 |
|
|
|
22 |
Bu |
1163 |
1123 |
10.97 |
|
|
|
23 |
Bu |
1046 |
1010 |
110.14 |
|
|
|
24 |
Bu |
298 |
288 |
13.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18146.3 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 17523.9 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 B3LYP/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.151 |
|
|
|
2 |
O |
-0.151 |
|
|
|
3 |
C |
-0.407 |
|
|
|
4 |
C |
-0.407 |
|
|
|
5 |
H |
0.206 |
|
|
|
6 |
H |
0.176 |
|
|
|
7 |
H |
0.176 |
|
|
|
8 |
H |
0.206 |
|
|
|
9 |
H |
0.176 |
|
|
|
10 |
H |
0.176 |
|
|
|
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 |
-25.240 |
2.075 |
0.000 |
y |
2.075 |
-17.873 |
0.000 |
z |
0.000 |
0.000 |
-24.758 |
|
Traceless |
| x | y | z |
x |
-3.924 |
2.075 |
0.000 |
y |
2.075 |
7.127 |
0.000 |
z |
0.000 |
0.000 |
-3.202 |
|
Polar |
3z2-r2 | -6.404 |
x2-y2 | -7.367 |
xy | 2.075 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.984 |
0.094 |
0.000 |
y |
0.094 |
6.439 |
0.000 |
z |
0.000 |
0.000 |
3.679 |
<r2> (average value of r
2) Å
2
<r2> |
78.644 |
(<r2>)1/2 |
8.868 |