Vibrational Frequencies calculated at HSEh1PBE/6-31G*
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' |
3327 |
3164 |
0.55 |
|
|
|
2 |
A' |
3207 |
3050 |
3.61 |
|
|
|
3 |
A' |
3106 |
2954 |
17.74 |
|
|
|
4 |
A' |
1568 |
1491 |
27.97 |
|
|
|
5 |
A' |
1540 |
1465 |
20.02 |
|
|
|
6 |
A' |
1484 |
1411 |
0.60 |
|
|
|
7 |
A' |
1474 |
1401 |
4.09 |
|
|
|
8 |
A' |
1372 |
1305 |
6.46 |
|
|
|
9 |
A' |
1295 |
1232 |
4.97 |
|
|
|
10 |
A' |
1226 |
1166 |
16.25 |
|
|
|
11 |
A' |
1148 |
1092 |
33.61 |
|
|
|
12 |
A' |
1090 |
1037 |
8.44 |
|
|
|
13 |
A' |
1071 |
1019 |
0.50 |
|
|
|
14 |
A' |
1010 |
960 |
7.00 |
|
|
|
15 |
A' |
712 |
677 |
8.49 |
|
|
|
16 |
A' |
356 |
339 |
1.45 |
|
|
|
17 |
A" |
3193 |
3037 |
4.19 |
|
|
|
18 |
A" |
1504 |
1431 |
10.69 |
|
|
|
19 |
A" |
1163 |
1106 |
0.07 |
|
|
|
20 |
A" |
854 |
812 |
12.91 |
|
|
|
21 |
A" |
745 |
709 |
0.75 |
|
|
|
22 |
A" |
675 |
642 |
7.43 |
|
|
|
23 |
A" |
230 |
218 |
0.00 |
|
|
|
24 |
A" |
25i |
24i |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16662.6 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15846.1 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.242 |
|
|
|
2 |
N |
-0.278 |
|
|
|
3 |
N |
-0.059 |
|
|
|
4 |
N |
-0.085 |
|
|
|
5 |
N |
-0.318 |
|
|
|
6 |
H |
0.221 |
|
|
|
7 |
C |
-0.380 |
|
|
|
8 |
H |
0.204 |
|
|
|
9 |
H |
0.227 |
|
|
|
10 |
H |
0.227 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.229 |
5.497 |
0.000 |
5.932 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.728 |
-0.472 |
0.000 |
y |
-0.472 |
-35.639 |
0.000 |
z |
0.000 |
0.000 |
-34.014 |
|
Traceless |
| x | y | z |
x |
0.098 |
-0.472 |
0.000 |
y |
-0.472 |
-1.268 |
0.000 |
z |
0.000 |
0.000 |
1.170 |
|
Polar |
3z2-r2 | 2.340 |
x2-y2 | 0.911 |
xy | -0.472 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.731 |
0.059 |
0.000 |
y |
0.059 |
7.821 |
0.000 |
z |
0.000 |
0.000 |
3.725 |
<r2> (average value of r
2) Å
2
<r2> |
124.702 |
(<r2>)1/2 |
11.167 |