Vibrational Frequencies calculated at HSEh1PBE/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 |
3283 |
3151 |
0.00 |
|
|
|
2 |
Ag |
3191 |
3063 |
0.00 |
|
|
|
3 |
Ag |
3175 |
3048 |
0.00 |
|
|
|
4 |
Ag |
2348 |
2254 |
0.00 |
|
|
|
5 |
Ag |
1669 |
1602 |
0.00 |
|
|
|
6 |
Ag |
1488 |
1429 |
0.00 |
|
|
|
7 |
Ag |
1364 |
1309 |
0.00 |
|
|
|
8 |
Ag |
1132 |
1086 |
0.00 |
|
|
|
9 |
Ag |
731 |
702 |
0.00 |
|
|
|
10 |
Ag |
560 |
537 |
0.00 |
|
|
|
11 |
Ag |
234 |
225 |
0.00 |
|
|
|
12 |
Au |
1031 |
990 |
36.73 |
|
|
|
13 |
Au |
977 |
938 |
132.07 |
|
|
|
14 |
Au |
696 |
668 |
16.23 |
|
|
|
15 |
Au |
184 |
177 |
6.80 |
|
|
|
16 |
Au |
53 |
51 |
0.24 |
|
|
|
17 |
Bg |
1026 |
985 |
0.00 |
|
|
|
18 |
Bg |
976 |
937 |
0.00 |
|
|
|
19 |
Bg |
740 |
710 |
0.00 |
|
|
|
20 |
Bg |
403 |
387 |
0.00 |
|
|
|
21 |
Bu |
3283 |
3151 |
12.76 |
|
|
|
22 |
Bu |
3191 |
3063 |
5.07 |
|
|
|
23 |
Bu |
3175 |
3048 |
13.54 |
|
|
|
24 |
Bu |
1696 |
1628 |
16.25 |
|
|
|
25 |
Bu |
1505 |
1445 |
6.04 |
|
|
|
26 |
Bu |
1362 |
1307 |
2.50 |
|
|
|
27 |
Bu |
1239 |
1190 |
24.89 |
|
|
|
28 |
Bu |
1050 |
1008 |
2.20 |
|
|
|
29 |
Bu |
550 |
528 |
6.99 |
|
|
|
30 |
Bu |
110 |
105 |
2.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21211.8 cm
-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 20361.2 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 HSEh1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.068 |
|
|
|
2 |
C |
-0.068 |
|
|
|
3 |
C |
-0.243 |
|
|
|
4 |
C |
-0.243 |
|
|
|
5 |
C |
-0.386 |
|
|
|
6 |
C |
-0.386 |
|
|
|
7 |
H |
0.249 |
|
|
|
8 |
H |
0.249 |
|
|
|
9 |
H |
0.228 |
|
|
|
10 |
H |
0.221 |
|
|
|
11 |
H |
0.228 |
|
|
|
12 |
H |
0.221 |
|
|
|
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 |
-32.269 |
0.813 |
0.000 |
y |
0.813 |
-26.120 |
0.000 |
z |
0.000 |
0.000 |
-40.041 |
|
Traceless |
| x | y | z |
x |
0.812 |
0.813 |
0.000 |
y |
0.813 |
10.035 |
0.000 |
z |
0.000 |
0.000 |
-10.847 |
|
Polar |
3z2-r2 | -21.694 |
x2-y2 | -6.149 |
xy | 0.813 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.456 |
4.312 |
0.000 |
y |
4.312 |
18.590 |
0.000 |
z |
0.000 |
0.000 |
2.304 |
<r2> (average value of r
2) Å
2
<r2> |
246.975 |
(<r2>)1/2 |
15.715 |