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' |
3245 |
3118 |
1.45 |
|
|
|
2 |
A' |
3178 |
3054 |
0.72 |
|
|
|
3 |
A' |
3024 |
2907 |
211.39 |
|
|
|
4 |
A' |
2986 |
2870 |
191.15 |
|
|
|
5 |
A' |
1725 |
1658 |
205.40 |
|
|
|
6 |
A' |
1659 |
1594 |
298.70 |
|
|
|
7 |
A' |
1493 |
1435 |
54.09 |
|
|
|
8 |
A' |
1417 |
1361 |
42.84 |
|
|
|
9 |
A' |
1402 |
1348 |
65.54 |
|
|
|
10 |
A' |
1301 |
1251 |
144.67 |
|
|
|
11 |
A' |
1121 |
1077 |
6.17 |
|
|
|
12 |
A' |
1025 |
985 |
38.00 |
|
|
|
13 |
A' |
901 |
866 |
7.38 |
|
|
|
14 |
A' |
530 |
509 |
17.81 |
|
|
|
15 |
A' |
300 |
288 |
9.42 |
|
|
|
16 |
A" |
1058 |
1017 |
30.25 |
|
|
|
17 |
A" |
1034 |
994 |
18.73 |
|
|
|
18 |
A" |
973 |
935 |
38.04 |
|
|
|
19 |
A" |
790 |
759 |
35.47 |
|
|
|
20 |
A" |
396 |
381 |
6.53 |
|
|
|
21 |
A" |
297 |
286 |
4.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14926.4 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 14345.7 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 |
-0.276 |
|
|
|
2 |
C |
0.131 |
|
|
|
3 |
C |
0.093 |
|
|
|
4 |
O |
-0.328 |
|
|
|
5 |
O |
-0.238 |
|
|
|
6 |
H |
0.242 |
|
|
|
7 |
H |
0.137 |
|
|
|
8 |
H |
0.095 |
|
|
|
9 |
H |
0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.635 |
2.499 |
0.000 |
2.578 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.447 |
0.573 |
0.000 |
y |
0.573 |
-28.436 |
0.000 |
z |
0.000 |
0.000 |
-30.045 |
|
Traceless |
| x | y | z |
x |
0.793 |
0.573 |
0.000 |
y |
0.573 |
0.810 |
0.000 |
z |
0.000 |
0.000 |
-1.603 |
|
Polar |
3z2-r2 | -3.207 |
x2-y2 | -0.011 |
xy | 0.573 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.388 |
0.258 |
0.000 |
y |
0.258 |
6.659 |
0.000 |
z |
0.000 |
0.000 |
3.549 |
<r2> (average value of r
2) Å
2
<r2> |
99.785 |
(<r2>)1/2 |
9.989 |