Vibrational Frequencies calculated at HSEh1PBE/aug-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' |
3137 |
3018 |
15.91 |
|
|
|
2 |
A' |
3062 |
2945 |
16.07 |
|
|
|
3 |
A' |
3024 |
2909 |
25.00 |
|
|
|
4 |
A' |
2888 |
2777 |
127.38 |
|
|
|
5 |
A' |
1834 |
1764 |
175.05 |
|
|
|
6 |
A' |
1493 |
1436 |
8.62 |
|
|
|
7 |
A' |
1441 |
1386 |
13.02 |
|
|
|
8 |
A' |
1418 |
1364 |
20.66 |
|
|
|
9 |
A' |
1404 |
1351 |
1.39 |
|
|
|
10 |
A' |
1367 |
1315 |
12.19 |
|
|
|
11 |
A' |
1120 |
1077 |
12.89 |
|
|
|
12 |
A' |
1006 |
968 |
0.88 |
|
|
|
13 |
A' |
868 |
835 |
23.74 |
|
|
|
14 |
A' |
675 |
649 |
5.88 |
|
|
|
15 |
A' |
252 |
242 |
8.72 |
|
|
|
16 |
A" |
3137 |
3018 |
16.40 |
|
|
|
17 |
A" |
3050 |
2933 |
6.06 |
|
|
|
18 |
A" |
1485 |
1428 |
8.23 |
|
|
|
19 |
A" |
1278 |
1229 |
0.20 |
|
|
|
20 |
A" |
1146 |
1102 |
0.54 |
|
|
|
21 |
A" |
903 |
868 |
1.72 |
|
|
|
22 |
A" |
661 |
636 |
4.03 |
|
|
|
23 |
A" |
225 |
217 |
0.74 |
|
|
|
24 |
A" |
134 |
129 |
2.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18503.8 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 17797.0 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.620 |
|
|
|
2 |
C |
-0.170 |
|
|
|
3 |
C |
0.006 |
|
|
|
4 |
O |
-0.604 |
|
|
|
5 |
H |
0.203 |
|
|
|
6 |
H |
0.213 |
|
|
|
7 |
H |
0.213 |
|
|
|
8 |
H |
0.200 |
|
|
|
9 |
H |
0.200 |
|
|
|
10 |
H |
0.360 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.009 |
2.772 |
0.000 |
2.772 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.224 |
-1.653 |
0.000 |
y |
-1.653 |
-28.679 |
0.000 |
z |
0.000 |
0.000 |
-24.330 |
|
Traceless |
| x | y | z |
x |
2.280 |
-1.653 |
0.000 |
y |
-1.653 |
-4.401 |
0.000 |
z |
0.000 |
0.000 |
2.122 |
|
Polar |
3z2-r2 | 4.243 |
x2-y2 | 4.454 |
xy | -1.653 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.834 |
0.048 |
0.000 |
y |
0.048 |
6.816 |
0.000 |
z |
0.000 |
0.000 |
5.048 |
<r2> (average value of r
2) Å
2
<r2> |
84.390 |
(<r2>)1/2 |
9.186 |