Vibrational Frequencies calculated at B97D3/TZVP
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 |
2999 |
2956 |
113.35 |
|
|
|
2 |
A1 |
2590 |
2553 |
2.10 |
|
|
|
3 |
A1 |
1310 |
1291 |
82.32 |
|
|
|
4 |
A1 |
1166 |
1150 |
271.32 |
|
|
|
5 |
A1 |
798 |
787 |
41.30 |
|
|
|
6 |
A2 |
266 |
262 |
0.00 |
|
|
|
7 |
E |
3096 |
3052 |
10.85 |
|
|
|
7 |
E |
3096 |
3052 |
10.86 |
|
|
|
8 |
E |
2113 |
2083 |
5355.17 |
|
|
|
8 |
E |
2113 |
2083 |
5360.13 |
|
|
|
9 |
E |
1443 |
1422 |
3.11 |
|
|
|
9 |
E |
1443 |
1422 |
3.12 |
|
|
|
10 |
E |
1254 |
1236 |
8.22 |
|
|
|
10 |
E |
1254 |
1236 |
8.19 |
|
|
|
11 |
E |
1116 |
1100 |
302.98 |
|
|
|
11 |
E |
1116 |
1100 |
302.77 |
|
|
|
12 |
E |
837 |
825 |
74.22 |
|
|
|
12 |
E |
837 |
825 |
74.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14423.9 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 14216.2 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 B97D3/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.180 |
|
|
|
2 |
N |
0.299 |
|
|
|
3 |
H |
0.095 |
|
|
|
4 |
H |
0.095 |
|
|
|
5 |
H |
0.095 |
|
|
|
6 |
H |
-0.135 |
|
|
|
7 |
H |
-0.135 |
|
|
|
8 |
H |
-0.135 |
|
|
|
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 |
-1.544 |
1.544 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.949 |
0.000 |
0.000 |
y |
0.000 |
-18.949 |
0.000 |
z |
0.000 |
0.000 |
-18.168 |
|
Traceless |
| x | y | z |
x |
-0.391 |
0.000 |
0.000 |
y |
0.000 |
-0.391 |
0.000 |
z |
0.000 |
0.000 |
0.781 |
|
Polar |
3z2-r2 | 1.563 |
x2-y2 | 0.000 |
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 |
17.358 |
0.000 |
0.000 |
y |
0.000 |
17.375 |
0.001 |
z |
0.000 |
0.001 |
9.062 |
<r2> (average value of r
2) Å
2
<r2> |
32.857 |
(<r2>)1/2 |
5.732 |