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' |
3746 |
3583 |
110.83 |
|
|
|
2 |
A' |
3384 |
3237 |
5.48 |
|
|
|
3 |
A' |
1506 |
1441 |
38.44 |
|
|
|
4 |
A' |
1436 |
1374 |
4.15 |
|
|
|
5 |
A' |
1264 |
1209 |
1.18 |
|
|
|
6 |
A' |
1222 |
1169 |
12.49 |
|
|
|
7 |
A' |
1162 |
1112 |
14.19 |
|
|
|
8 |
A' |
1051 |
1005 |
14.16 |
|
|
|
9 |
A' |
1023 |
979 |
5.27 |
|
|
|
10 |
A' |
975 |
932 |
17.06 |
|
|
|
11 |
A' |
894 |
855 |
8.34 |
|
|
|
12 |
A" |
894 |
855 |
14.53 |
|
|
|
13 |
A" |
752 |
720 |
166.19 |
|
|
|
14 |
A" |
727 |
696 |
0.45 |
|
|
|
15 |
A" |
681 |
651 |
10.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10358.7 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9909.2 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 |
0.306 |
|
|
|
2 |
N |
-0.586 |
|
|
|
3 |
N |
0.021 |
|
|
|
4 |
N |
-0.091 |
|
|
|
5 |
N |
-0.302 |
|
|
|
6 |
H |
0.254 |
|
|
|
7 |
H |
0.397 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.760 |
5.182 |
0.000 |
5.871 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.685 |
2.053 |
0.000 |
y |
2.053 |
-27.262 |
0.000 |
z |
0.000 |
0.000 |
-28.687 |
|
Traceless |
| x | y | z |
x |
-1.711 |
2.053 |
0.000 |
y |
2.053 |
1.924 |
0.000 |
z |
0.000 |
0.000 |
-0.213 |
|
Polar |
3z2-r2 | -0.427 |
x2-y2 | -2.423 |
xy | 2.053 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.550 |
0.154 |
0.000 |
y |
0.154 |
5.476 |
0.000 |
z |
0.000 |
0.000 |
2.064 |
<r2> (average value of r
2) Å
2
<r2> |
72.140 |
(<r2>)1/2 |
8.494 |