Vibrational Frequencies calculated at HSEh1PBE/aug-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 |
A' |
3678 |
3539 |
96.22 |
|
|
|
2 |
A' |
3309 |
3183 |
2.11 |
|
|
|
3 |
A' |
1528 |
1470 |
15.79 |
|
|
|
4 |
A' |
1484 |
1428 |
8.37 |
|
|
|
5 |
A' |
1334 |
1284 |
13.22 |
|
|
|
6 |
A' |
1286 |
1237 |
1.07 |
|
|
|
7 |
A' |
1156 |
1112 |
9.00 |
|
|
|
8 |
A' |
1106 |
1064 |
19.99 |
|
|
|
9 |
A' |
1096 |
1054 |
29.83 |
|
|
|
10 |
A' |
1024 |
986 |
1.74 |
|
|
|
11 |
A' |
989 |
952 |
2.73 |
|
|
|
12 |
A" |
862 |
829 |
18.64 |
|
|
|
13 |
A" |
752 |
724 |
7.46 |
|
|
|
14 |
A" |
700 |
673 |
8.39 |
|
|
|
15 |
A" |
612 |
589 |
78.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10457.3 cm
-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 10062.0 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.882 |
|
|
|
2 |
N |
0.008 |
|
|
|
3 |
N |
-0.116 |
|
|
|
4 |
N |
-0.261 |
|
|
|
5 |
N |
-0.299 |
|
|
|
6 |
H |
-0.164 |
|
|
|
7 |
H |
-0.049 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.536 |
4.759 |
0.000 |
5.392 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.088 |
1.870 |
0.000 |
y |
1.870 |
-26.578 |
0.000 |
z |
0.000 |
0.000 |
-28.798 |
|
Traceless |
| x | y | z |
x |
-1.400 |
1.870 |
0.000 |
y |
1.870 |
2.365 |
0.000 |
z |
0.000 |
0.000 |
-0.965 |
|
Polar |
3z2-r2 | -1.930 |
x2-y2 | -2.510 |
xy | 1.870 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.725 |
0.078 |
0.000 |
y |
0.078 |
6.637 |
0.000 |
z |
0.000 |
0.000 |
3.878 |
<r2> (average value of r
2) Å
2
<r2> |
70.142 |
(<r2>)1/2 |
8.375 |