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 |
3855 |
3707 |
32.50 |
|
|
|
2 |
A |
3249 |
3124 |
9.81 |
|
|
|
3 |
A |
3233 |
3109 |
1.98 |
|
|
|
4 |
A |
3157 |
3036 |
5.28 |
|
|
|
5 |
A |
3148 |
3028 |
12.88 |
|
|
|
6 |
A |
3126 |
3007 |
28.27 |
|
|
|
7 |
A |
1506 |
1448 |
20.10 |
|
|
|
8 |
A |
1447 |
1392 |
3.22 |
|
|
|
9 |
A |
1413 |
1359 |
8.04 |
|
|
|
10 |
A |
1298 |
1249 |
65.21 |
|
|
|
11 |
A |
1245 |
1197 |
65.12 |
|
|
|
12 |
A |
1196 |
1150 |
8.05 |
|
|
|
13 |
A |
1193 |
1148 |
0.52 |
|
|
|
14 |
A |
1128 |
1084 |
1.34 |
|
|
|
15 |
A |
1067 |
1027 |
1.71 |
|
|
|
16 |
A |
1049 |
1009 |
25.20 |
|
|
|
17 |
A |
999 |
961 |
10.03 |
|
|
|
18 |
A |
947 |
911 |
22.02 |
|
|
|
19 |
A |
843 |
810 |
11.84 |
|
|
|
20 |
A |
823 |
791 |
7.09 |
|
|
|
21 |
A |
759 |
730 |
3.46 |
|
|
|
22 |
A |
411 |
396 |
11.22 |
|
|
|
23 |
A |
406 |
391 |
8.56 |
|
|
|
24 |
A |
299 |
288 |
107.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18897.4 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 18175.5 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 |
0.326 |
|
|
|
2 |
C |
-0.627 |
|
|
|
3 |
C |
-0.648 |
|
|
|
4 |
O |
-0.548 |
|
|
|
5 |
H |
0.334 |
|
|
|
6 |
H |
0.273 |
|
|
|
7 |
H |
0.236 |
|
|
|
8 |
H |
0.243 |
|
|
|
9 |
H |
0.268 |
|
|
|
10 |
H |
0.144 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.441 |
1.273 |
0.681 |
1.510 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.137 |
-3.172 |
-0.002 |
y |
-3.172 |
-24.489 |
-0.161 |
z |
-0.002 |
-0.161 |
-24.351 |
|
Traceless |
| x | y | z |
x |
-0.717 |
-3.172 |
-0.002 |
y |
-3.172 |
0.255 |
-0.161 |
z |
-0.002 |
-0.161 |
0.462 |
|
Polar |
3z2-r2 | 0.925 |
x2-y2 | -0.648 |
xy | -3.172 |
xz | -0.002 |
yz | -0.161 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.528 |
-0.116 |
-0.060 |
y |
-0.116 |
6.156 |
-0.012 |
z |
-0.060 |
-0.012 |
5.604 |
<r2> (average value of r
2) Å
2
<r2> |
72.981 |
(<r2>)1/2 |
8.543 |