Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ
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' |
3474 |
3339 |
52.11 |
|
|
|
2 |
A' |
3170 |
3047 |
5.54 |
|
|
|
3 |
A' |
3054 |
2935 |
0.41 |
|
|
|
4 |
A' |
2214 |
2128 |
50.03 |
|
|
|
5 |
A' |
1795 |
1725 |
196.42 |
|
|
|
6 |
A' |
1452 |
1396 |
16.86 |
|
|
|
7 |
A' |
1380 |
1327 |
49.55 |
|
|
|
8 |
A' |
1220 |
1172 |
145.66 |
|
|
|
9 |
A' |
981 |
943 |
24.46 |
|
|
|
10 |
A' |
755 |
726 |
14.16 |
|
|
|
11 |
A' |
689 |
662 |
42.42 |
|
|
|
12 |
A' |
606 |
583 |
12.74 |
|
|
|
13 |
A' |
439 |
422 |
2.73 |
|
|
|
14 |
A' |
176 |
169 |
4.79 |
|
|
|
15 |
A" |
3122 |
3000 |
2.70 |
|
|
|
16 |
A" |
1459 |
1402 |
10.29 |
|
|
|
17 |
A" |
1041 |
1000 |
6.39 |
|
|
|
18 |
A" |
747 |
718 |
32.95 |
|
|
|
19 |
A" |
598 |
575 |
4.37 |
|
|
|
20 |
A" |
237 |
228 |
1.84 |
|
|
|
21 |
A" |
114 |
110 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14361.4 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 13802.7 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.281 |
|
|
|
2 |
C |
0.196 |
|
|
|
3 |
O |
-0.240 |
|
|
|
4 |
C |
0.014 |
|
|
|
5 |
C |
-0.186 |
|
|
|
6 |
H |
0.119 |
|
|
|
7 |
H |
0.111 |
|
|
|
8 |
H |
0.111 |
|
|
|
9 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.026 |
-2.210 |
0.000 |
2.998 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.120 |
4.862 |
0.000 |
y |
4.862 |
-26.127 |
0.000 |
z |
0.000 |
0.000 |
-29.032 |
|
Traceless |
| x | y | z |
x |
-1.540 |
4.862 |
0.000 |
y |
4.862 |
2.949 |
0.000 |
z |
0.000 |
0.000 |
-1.408 |
|
Polar |
3z2-r2 | -2.817 |
x2-y2 | -2.993 |
xy | 4.862 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.466 |
0.938 |
0.000 |
y |
0.938 |
9.588 |
0.000 |
z |
0.000 |
0.000 |
4.465 |
<r2> (average value of r
2) Å
2
<r2> |
116.256 |
(<r2>)1/2 |
10.782 |