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 |
3800 |
3652 |
67.27 |
|
|
|
2 |
A |
3784 |
3637 |
90.25 |
|
|
|
3 |
A |
3620 |
3480 |
6.04 |
|
|
|
4 |
A |
3531 |
3394 |
1.95 |
|
|
|
5 |
A |
3118 |
2997 |
18.74 |
|
|
|
6 |
A |
3054 |
2935 |
14.04 |
|
|
|
7 |
A |
2990 |
2873 |
50.53 |
|
|
|
8 |
A |
1819 |
1748 |
272.20 |
|
|
|
9 |
A |
1661 |
1596 |
33.65 |
|
|
|
10 |
A |
1498 |
1440 |
4.14 |
|
|
|
11 |
A |
1437 |
1381 |
36.65 |
|
|
|
12 |
A |
1401 |
1346 |
23.12 |
|
|
|
13 |
A |
1393 |
1339 |
58.16 |
|
|
|
14 |
A |
1380 |
1326 |
6.14 |
|
|
|
15 |
A |
1321 |
1270 |
8.88 |
|
|
|
16 |
A |
1245 |
1197 |
13.34 |
|
|
|
17 |
A |
1200 |
1153 |
11.92 |
|
|
|
18 |
A |
1176 |
1130 |
200.55 |
|
|
|
19 |
A |
1145 |
1101 |
28.16 |
|
|
|
20 |
A |
1117 |
1074 |
116.10 |
|
|
|
21 |
A |
1035 |
995 |
33.21 |
|
|
|
22 |
A |
1001 |
962 |
1.43 |
|
|
|
23 |
A |
871 |
837 |
155.94 |
|
|
|
24 |
A |
822 |
790 |
40.72 |
|
|
|
25 |
A |
751 |
722 |
23.27 |
|
|
|
26 |
A |
631 |
606 |
89.30 |
|
|
|
27 |
A |
585 |
562 |
9.79 |
|
|
|
28 |
A |
551 |
530 |
184.15 |
|
|
|
29 |
A |
518 |
498 |
10.37 |
|
|
|
30 |
A |
446 |
428 |
8.19 |
|
|
|
31 |
A |
298 |
287 |
4.86 |
|
|
|
32 |
A |
288 |
277 |
8.30 |
|
|
|
33 |
A |
254 |
244 |
27.78 |
|
|
|
34 |
A |
212 |
204 |
6.53 |
|
|
|
35 |
A |
156 |
150 |
3.69 |
|
|
|
36 |
A |
29 |
28 |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25069.2 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 24094.0 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.285 |
|
|
|
2 |
O |
-0.249 |
|
|
|
3 |
O |
-0.327 |
|
|
|
4 |
C |
-0.051 |
|
|
|
5 |
C |
0.027 |
|
|
|
6 |
O |
-0.350 |
|
|
|
7 |
N |
-0.308 |
|
|
|
8 |
H |
0.218 |
|
|
|
9 |
H |
0.118 |
|
|
|
10 |
H |
0.052 |
|
|
|
11 |
H |
0.102 |
|
|
|
12 |
H |
0.214 |
|
|
|
13 |
H |
0.141 |
|
|
|
14 |
H |
0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.139 |
0.584 |
0.579 |
3.245 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.091 |
-2.115 |
-1.177 |
y |
-2.115 |
-43.807 |
1.717 |
z |
-1.177 |
1.717 |
-40.191 |
|
Traceless |
| x | y | z |
x |
0.908 |
-2.115 |
-1.177 |
y |
-2.115 |
-3.167 |
1.717 |
z |
-1.177 |
1.717 |
2.258 |
|
Polar |
3z2-r2 | 4.517 |
x2-y2 | 2.717 |
xy | -2.115 |
xz | -1.177 |
yz | 1.717 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.707 |
0.056 |
-0.209 |
y |
0.056 |
8.468 |
-0.142 |
z |
-0.209 |
-0.142 |
6.543 |
<r2> (average value of r
2) Å
2
<r2> |
213.649 |
(<r2>)1/2 |
14.617 |