Vibrational Frequencies calculated at HSEh1PBE/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3493 |
3360 |
56.23 |
|
|
|
2 |
A' |
3194 |
3072 |
3.99 |
|
|
|
3 |
A' |
3062 |
2946 |
0.35 |
|
|
|
4 |
A' |
2224 |
2139 |
53.54 |
|
|
|
5 |
A' |
1811 |
1742 |
189.81 |
|
|
|
6 |
A' |
1426 |
1372 |
16.67 |
|
|
|
7 |
A' |
1365 |
1313 |
58.48 |
|
|
|
8 |
A' |
1220 |
1174 |
143.39 |
|
|
|
9 |
A' |
977 |
940 |
18.94 |
|
|
|
10 |
A' |
761 |
732 |
14.04 |
|
|
|
11 |
A' |
674 |
648 |
40.06 |
|
|
|
12 |
A' |
602 |
579 |
11.10 |
|
|
|
13 |
A' |
435 |
419 |
2.76 |
|
|
|
14 |
A' |
172 |
165 |
4.04 |
|
|
|
15 |
A" |
3145 |
3026 |
1.96 |
|
|
|
16 |
A" |
1435 |
1380 |
10.61 |
|
|
|
17 |
A" |
1030 |
991 |
7.57 |
|
|
|
18 |
A" |
736 |
708 |
27.43 |
|
|
|
19 |
A" |
598 |
575 |
2.96 |
|
|
|
20 |
A" |
239 |
230 |
1.91 |
|
|
|
21 |
A" |
120 |
116 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14359.9 cm
-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 13812.8 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.074 |
|
|
|
2 |
C |
-0.046 |
|
|
|
3 |
O |
-0.180 |
|
|
|
4 |
C |
0.422 |
|
|
|
5 |
C |
-0.368 |
|
|
|
6 |
H |
0.065 |
|
|
|
7 |
H |
0.078 |
|
|
|
8 |
H |
0.078 |
|
|
|
9 |
H |
0.024 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.923 |
-2.111 |
0.000 |
2.855 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.885 |
4.596 |
0.000 |
y |
4.596 |
-25.614 |
0.000 |
z |
0.000 |
0.000 |
-28.807 |
|
Traceless |
| x | y | z |
x |
-1.675 |
4.596 |
0.000 |
y |
4.596 |
3.232 |
0.000 |
z |
0.000 |
0.000 |
-1.557 |
|
Polar |
3z2-r2 | -3.114 |
x2-y2 | -3.271 |
xy | 4.596 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.662 |
1.032 |
0.000 |
y |
1.032 |
9.118 |
0.000 |
z |
0.000 |
0.000 |
3.663 |
<r2> (average value of r
2) Å
2
<r2> |
117.064 |
(<r2>)1/2 |
10.820 |