Vibrational Frequencies calculated at HSEh1PBE/STO-3G
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' |
3541 |
3127 |
0.10 |
|
|
|
2 |
A' |
3367 |
2974 |
0.06 |
|
|
|
3 |
A' |
3333 |
2943 |
2.29 |
|
|
|
4 |
A' |
1736 |
1533 |
39.13 |
|
|
|
5 |
A' |
1692 |
1494 |
4.83 |
|
|
|
6 |
A' |
1661 |
1467 |
8.30 |
|
|
|
7 |
A' |
1575 |
1391 |
1.75 |
|
|
|
8 |
A' |
1466 |
1294 |
7.85 |
|
|
|
9 |
A' |
1315 |
1162 |
154.50 |
|
|
|
10 |
A' |
1248 |
1102 |
17.07 |
|
|
|
11 |
A' |
1152 |
1017 |
10.64 |
|
|
|
12 |
A' |
1016 |
897 |
12.22 |
|
|
|
13 |
A' |
921 |
813 |
62.92 |
|
|
|
14 |
A' |
619 |
547 |
3.18 |
|
|
|
15 |
A' |
486 |
430 |
1.05 |
|
|
|
16 |
A' |
359 |
317 |
1.20 |
|
|
|
17 |
A' |
213 |
188 |
0.28 |
|
|
|
18 |
A" |
3545 |
3131 |
0.01 |
|
|
|
19 |
A" |
3439 |
3037 |
2.39 |
|
|
|
20 |
A" |
1678 |
1482 |
4.71 |
|
|
|
21 |
A" |
1356 |
1197 |
0.03 |
|
|
|
22 |
A" |
1227 |
1083 |
5.64 |
|
|
|
23 |
A" |
875 |
772 |
1.89 |
|
|
|
24 |
A" |
571 |
504 |
4.80 |
|
|
|
25 |
A" |
218 |
193 |
0.23 |
|
|
|
26 |
A" |
119 |
105 |
0.62 |
|
|
|
27 |
A" |
57 |
51 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19391.2 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 17124.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.156 |
|
|
|
2 |
O |
-0.095 |
|
|
|
3 |
O |
-0.108 |
|
|
|
4 |
O |
-0.123 |
|
|
|
5 |
C |
-0.059 |
|
|
|
6 |
C |
-0.236 |
|
|
|
7 |
H |
0.093 |
|
|
|
8 |
H |
0.093 |
|
|
|
9 |
H |
0.092 |
|
|
|
10 |
H |
0.093 |
|
|
|
11 |
H |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.426 |
0.101 |
0.000 |
2.428 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.165 |
-0.348 |
0.000 |
y |
-0.348 |
-33.891 |
0.000 |
z |
0.000 |
0.000 |
-30.304 |
|
Traceless |
| x | y | z |
x |
-0.067 |
-0.348 |
0.000 |
y |
-0.348 |
-2.657 |
0.000 |
z |
0.000 |
0.000 |
2.724 |
|
Polar |
3z2-r2 | 5.448 |
x2-y2 | 1.727 |
xy | -0.348 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.512 |
-0.116 |
0.000 |
y |
-0.116 |
3.711 |
0.000 |
z |
0.000 |
0.000 |
1.939 |
<r2> (average value of r
2) Å
2
<r2> |
186.383 |
(<r2>)1/2 |
13.652 |