Vibrational Frequencies calculated at HSEh1PBE/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3179 |
3058 |
0.64 |
|
|
|
2 |
A1 |
3028 |
2912 |
11.69 |
|
|
|
3 |
A1 |
1716 |
1650 |
15.52 |
|
|
|
4 |
A1 |
1445 |
1390 |
0.42 |
|
|
|
5 |
A1 |
1371 |
1319 |
19.78 |
|
|
|
6 |
A1 |
1084 |
1042 |
3.95 |
|
|
|
7 |
A1 |
909 |
875 |
0.20 |
|
|
|
8 |
A1 |
371 |
357 |
0.91 |
|
|
|
9 |
A2 |
3115 |
2996 |
0.00 |
|
|
|
10 |
A2 |
1452 |
1397 |
0.00 |
|
|
|
11 |
A2 |
1073 |
1032 |
0.00 |
|
|
|
12 |
A2 |
485 |
467 |
0.00 |
|
|
|
13 |
A2 |
111 |
107 |
0.00 |
|
|
|
14 |
B1 |
3106 |
2987 |
27.16 |
|
|
|
15 |
B1 |
1473 |
1417 |
22.49 |
|
|
|
16 |
B1 |
913 |
878 |
1.16 |
|
|
|
17 |
B1 |
188 |
181 |
0.01 |
|
|
|
18 |
B2 |
3179 |
3057 |
25.45 |
|
|
|
19 |
B2 |
3031 |
2915 |
3.26 |
|
|
|
20 |
B2 |
1432 |
1377 |
13.28 |
|
|
|
21 |
B2 |
1354 |
1302 |
3.62 |
|
|
|
22 |
B2 |
1164 |
1120 |
17.39 |
|
|
|
23 |
B2 |
986 |
948 |
18.66 |
|
|
|
24 |
B2 |
637 |
613 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18399.6 cm
-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 17698.5 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.152 |
|
|
|
2 |
N |
-0.152 |
|
|
|
3 |
C |
-0.026 |
|
|
|
4 |
C |
-0.026 |
|
|
|
5 |
H |
0.063 |
|
|
|
6 |
H |
0.063 |
|
|
|
7 |
H |
0.057 |
|
|
|
8 |
H |
0.057 |
|
|
|
9 |
H |
0.057 |
|
|
|
10 |
H |
0.057 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
3.070 |
3.070 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.312 |
0.000 |
0.000 |
y |
0.000 |
-23.415 |
0.000 |
z |
0.000 |
0.000 |
-28.490 |
|
Traceless |
| x | y | z |
x |
1.640 |
0.000 |
0.000 |
y |
0.000 |
2.986 |
0.000 |
z |
0.000 |
0.000 |
-4.626 |
|
Polar |
3z2-r2 | -9.252 |
x2-y2 | -0.897 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.109 |
0.000 |
0.000 |
y |
0.000 |
7.208 |
0.000 |
z |
0.000 |
0.000 |
4.891 |
<r2> (average value of r
2) Å
2
<r2> |
79.096 |
(<r2>)1/2 |
8.894 |