Vibrational Frequencies calculated at HSEh1PBE/6-311G*
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' |
3697 |
3548 |
75.81 |
|
|
|
2 |
A' |
3262 |
3130 |
1.83 |
|
|
|
3 |
A' |
3203 |
3074 |
20.03 |
|
|
|
4 |
A' |
3189 |
3060 |
18.95 |
|
|
|
5 |
A' |
1688 |
1620 |
68.38 |
|
|
|
6 |
A' |
1648 |
1582 |
85.40 |
|
|
|
7 |
A' |
1554 |
1491 |
28.57 |
|
|
|
8 |
A' |
1509 |
1448 |
2.55 |
|
|
|
9 |
A' |
1454 |
1395 |
52.53 |
|
|
|
10 |
A' |
1442 |
1384 |
37.07 |
|
|
|
11 |
A' |
1387 |
1331 |
65.28 |
|
|
|
12 |
A' |
1331 |
1278 |
12.91 |
|
|
|
13 |
A' |
1324 |
1271 |
16.73 |
|
|
|
14 |
A' |
1297 |
1245 |
33.11 |
|
|
|
15 |
A' |
1219 |
1170 |
6.97 |
|
|
|
16 |
A' |
1152 |
1105 |
7.08 |
|
|
|
17 |
A' |
1101 |
1057 |
16.19 |
|
|
|
18 |
A' |
956 |
917 |
1.51 |
|
|
|
19 |
A' |
922 |
885 |
12.40 |
|
|
|
20 |
A' |
818 |
785 |
14.18 |
|
|
|
21 |
A' |
666 |
639 |
0.34 |
|
|
|
22 |
A' |
574 |
551 |
3.82 |
|
|
|
23 |
A' |
448 |
430 |
13.10 |
|
|
|
24 |
A" |
999 |
959 |
0.34 |
|
|
|
25 |
A" |
947 |
909 |
11.44 |
|
|
|
26 |
A" |
883 |
847 |
5.47 |
|
|
|
27 |
A" |
826 |
793 |
12.49 |
|
|
|
28 |
A" |
674 |
647 |
4.83 |
|
|
|
29 |
A" |
631 |
606 |
31.10 |
|
|
|
30 |
A" |
560 |
537 |
105.23 |
|
|
|
31 |
A" |
423 |
405 |
3.57 |
|
|
|
32 |
A" |
249 |
239 |
0.42 |
|
|
|
33 |
A" |
233 |
224 |
5.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21132.1 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 20278.4 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.319 |
|
|
|
2 |
C |
0.012 |
|
|
|
3 |
N |
-0.335 |
|
|
|
4 |
C |
0.471 |
|
|
|
5 |
C |
-0.063 |
|
|
|
6 |
C |
0.020 |
|
|
|
7 |
N |
-0.341 |
|
|
|
8 |
C |
0.098 |
|
|
|
9 |
N |
-0.612 |
|
|
|
10 |
H |
0.221 |
|
|
|
11 |
H |
0.236 |
|
|
|
12 |
H |
0.238 |
|
|
|
13 |
H |
0.374 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.234 |
3.025 |
0.000 |
3.761 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.919 |
6.258 |
0.000 |
y |
6.258 |
-46.834 |
0.000 |
z |
0.000 |
0.000 |
-51.851 |
|
Traceless |
| x | y | z |
x |
-0.576 |
6.258 |
0.000 |
y |
6.258 |
4.051 |
0.000 |
z |
0.000 |
0.000 |
-3.474 |
|
Polar |
3z2-r2 | -6.949 |
x2-y2 | -3.085 |
xy | 6.258 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.917 |
1.372 |
0.000 |
y |
1.372 |
11.627 |
0.000 |
z |
0.000 |
0.000 |
5.026 |
<r2> (average value of r
2) Å
2
<r2> |
252.199 |
(<r2>)1/2 |
15.881 |