Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
3140 |
2991 |
0.00 |
|
|
|
2 |
Ag |
3015 |
2871 |
0.00 |
|
|
|
3 |
Ag |
1506 |
1434 |
0.00 |
|
|
|
4 |
Ag |
1437 |
1369 |
0.00 |
|
|
|
5 |
Ag |
1341 |
1277 |
0.00 |
|
|
|
6 |
Ag |
1155 |
1100 |
0.00 |
|
|
|
7 |
Ag |
1048 |
998 |
0.00 |
|
|
|
8 |
Ag |
866 |
825 |
0.00 |
|
|
|
9 |
Ag |
448 |
426 |
0.00 |
|
|
|
10 |
Ag |
421 |
401 |
0.00 |
|
|
|
11 |
Au |
3139 |
2989 |
88.85 |
|
|
|
12 |
Au |
3010 |
2867 |
55.92 |
|
|
|
13 |
Au |
1491 |
1420 |
1.55 |
|
|
|
14 |
Au |
1404 |
1337 |
20.93 |
|
|
|
15 |
Au |
1296 |
1234 |
68.39 |
|
|
|
16 |
Au |
1192 |
1135 |
170.25 |
|
|
|
17 |
Au |
1114 |
1061 |
2.80 |
|
|
|
18 |
Au |
910 |
867 |
17.48 |
|
|
|
19 |
Au |
244 |
232 |
1.07 |
|
|
|
20 |
Bg |
3139 |
2989 |
0.00 |
|
|
|
21 |
Bg |
3020 |
2876 |
0.00 |
|
|
|
22 |
Bg |
1488 |
1417 |
0.00 |
|
|
|
23 |
Bg |
1368 |
1303 |
0.00 |
|
|
|
24 |
Bg |
1250 |
1190 |
0.00 |
|
|
|
25 |
Bg |
1188 |
1131 |
0.00 |
|
|
|
26 |
Bg |
870 |
828 |
0.00 |
|
|
|
27 |
Bg |
495 |
471 |
0.00 |
|
|
|
28 |
Bu |
3140 |
2990 |
42.99 |
|
|
|
29 |
Bu |
3023 |
2879 |
171.97 |
|
|
|
30 |
Bu |
1501 |
1429 |
16.68 |
|
|
|
31 |
Bu |
1417 |
1349 |
5.35 |
|
|
|
32 |
Bu |
1330 |
1266 |
11.54 |
|
|
|
33 |
Bu |
1076 |
1025 |
10.18 |
|
|
|
34 |
Bu |
919 |
875 |
77.76 |
|
|
|
35 |
Bu |
617 |
587 |
14.81 |
|
|
|
36 |
Bu |
275 |
262 |
22.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27145.3 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 25850.5 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.115 |
|
|
|
2 |
C |
-0.115 |
|
|
|
3 |
C |
-0.115 |
|
|
|
4 |
C |
-0.115 |
|
|
|
5 |
O |
-0.366 |
|
|
|
6 |
O |
-0.366 |
|
|
|
7 |
H |
0.142 |
|
|
|
8 |
H |
0.142 |
|
|
|
9 |
H |
0.142 |
|
|
|
10 |
H |
0.142 |
|
|
|
11 |
H |
0.155 |
|
|
|
12 |
H |
0.155 |
|
|
|
13 |
H |
0.155 |
|
|
|
14 |
H |
0.155 |
|
|
|
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 |
-38.834 |
-3.675 |
0.000 |
y |
-3.675 |
-41.437 |
0.000 |
z |
0.000 |
0.000 |
-30.326 |
|
Traceless |
| x | y | z |
x |
-2.952 |
-3.675 |
0.000 |
y |
-3.675 |
-6.857 |
0.000 |
z |
0.000 |
0.000 |
9.809 |
|
Polar |
3z2-r2 | 19.618 |
x2-y2 | 2.603 |
xy | -3.675 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.236 |
-0.123 |
0.000 |
y |
-0.123 |
7.428 |
0.000 |
z |
0.000 |
0.000 |
8.782 |
<r2> (average value of r
2) Å
2
<r2> |
139.552 |
(<r2>)1/2 |
11.813 |