Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3687 |
3615 |
0.00 |
|
|
|
2 |
Ag |
2932 |
2874 |
0.00 |
|
|
|
3 |
Ag |
1524 |
1495 |
0.00 |
|
|
|
4 |
Ag |
1478 |
1449 |
0.00 |
|
|
|
5 |
Ag |
1290 |
1265 |
0.00 |
|
|
|
6 |
Ag |
1060 |
1039 |
0.00 |
|
|
|
7 |
Ag |
973 |
954 |
0.00 |
|
|
|
8 |
Ag |
471 |
462 |
0.00 |
|
|
|
9 |
Au |
2984 |
2926 |
157.30 |
|
|
|
10 |
Au |
1210 |
1186 |
1.29 |
|
|
|
11 |
Au |
828 |
812 |
3.03 |
|
|
|
12 |
Au |
251 |
246 |
245.48 |
|
|
|
13 |
Au |
127 |
124 |
23.83 |
|
|
|
14 |
Bg |
2955 |
2897 |
0.00 |
|
|
|
15 |
Bg |
1291 |
1265 |
0.00 |
|
|
|
16 |
Bg |
1150 |
1127 |
0.00 |
|
|
|
17 |
Bg |
241 |
237 |
0.00 |
|
|
|
18 |
Bu |
3688 |
3616 |
24.32 |
|
|
|
19 |
Bu |
2937 |
2880 |
138.58 |
|
|
|
20 |
Bu |
1535 |
1505 |
7.98 |
|
|
|
21 |
Bu |
1406 |
1378 |
11.17 |
|
|
|
22 |
Bu |
1192 |
1169 |
94.26 |
|
|
|
23 |
Bu |
1046 |
1025 |
212.94 |
|
|
|
24 |
Bu |
292 |
286 |
19.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18273.4 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 17915.2 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.056 |
|
|
|
2 |
C |
-0.056 |
|
|
|
3 |
O |
-0.607 |
|
|
|
4 |
O |
-0.607 |
|
|
|
5 |
H |
0.392 |
|
|
|
6 |
H |
0.392 |
|
|
|
7 |
H |
0.136 |
|
|
|
8 |
H |
0.136 |
|
|
|
9 |
H |
0.136 |
|
|
|
10 |
H |
0.136 |
|
|
|
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 |
-25.970 |
6.271 |
0.000 |
y |
6.271 |
-18.117 |
0.000 |
z |
0.000 |
0.000 |
-25.090 |
|
Traceless |
| x | y | z |
x |
-4.366 |
6.271 |
0.000 |
y |
6.271 |
7.413 |
0.000 |
z |
0.000 |
0.000 |
-3.047 |
|
Polar |
3z2-r2 | -6.093 |
x2-y2 | -7.853 |
xy | 6.271 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.354 |
0.073 |
0.000 |
y |
0.073 |
5.324 |
0.000 |
z |
0.000 |
0.000 |
3.793 |
<r2> (average value of r
2) Å
2
<r2> |
95.991 |
(<r2>)1/2 |
9.797 |