Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ
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 |
3010 |
2964 |
145.22 |
|
|
|
2 |
A1 |
2803 |
2761 |
292.57 |
|
|
|
3 |
A1 |
1356 |
1335 |
14.74 |
|
|
|
4 |
A1 |
1255 |
1235 |
1623.30 |
|
|
|
5 |
A1 |
858 |
844 |
152.32 |
|
|
|
6 |
A2 |
260 |
256 |
0.00 |
|
|
|
7 |
E |
3106 |
3058 |
0.82 |
|
|
|
7 |
E |
3106 |
3058 |
0.81 |
|
|
|
8 |
E |
2615 |
2575 |
5548.88 |
|
|
|
8 |
E |
2615 |
2575 |
5563.78 |
|
|
|
9 |
E |
1449 |
1427 |
30.22 |
|
|
|
9 |
E |
1449 |
1427 |
30.47 |
|
|
|
10 |
E |
1386 |
1365 |
211.71 |
|
|
|
10 |
E |
1386 |
1365 |
212.64 |
|
|
|
11 |
E |
1198 |
1180 |
3.95 |
|
|
|
11 |
E |
1198 |
1180 |
3.75 |
|
|
|
12 |
E |
856 |
843 |
197.58 |
|
|
|
12 |
E |
856 |
843 |
198.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15379.8 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 15144.4 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 B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.102 |
|
|
|
2 |
N |
-0.516 |
|
|
|
3 |
H |
0.220 |
|
|
|
4 |
H |
0.220 |
|
|
|
5 |
H |
0.220 |
|
|
|
6 |
H |
-0.082 |
|
|
|
7 |
H |
-0.082 |
|
|
|
8 |
H |
-0.082 |
|
|
|
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 |
-2.735 |
2.735 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.972 |
0.000 |
0.000 |
y |
0.000 |
-23.972 |
0.000 |
z |
0.000 |
0.000 |
-22.663 |
|
Traceless |
| x | y | z |
x |
-0.654 |
0.000 |
0.000 |
y |
0.000 |
-0.654 |
0.000 |
z |
0.000 |
0.000 |
1.308 |
|
Polar |
3z2-r2 | 2.616 |
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 |
63.596 |
0.000 |
0.000 |
y |
0.000 |
63.680 |
-0.077 |
z |
0.000 |
-0.077 |
34.505 |
<r2> (average value of r
2) Å
2
<r2> |
35.648 |
(<r2>)1/2 |
5.971 |