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 |
2998 |
2953 |
4.79 |
205.91 |
0.01 |
0.01 |
2 |
A1 |
2287 |
2252 |
9.00 |
86.00 |
0.15 |
0.27 |
3 |
A1 |
1378 |
1357 |
1.66 |
7.73 |
0.38 |
0.55 |
4 |
A1 |
912 |
898 |
0.54 |
5.40 |
0.05 |
0.09 |
5 |
E |
3069 |
3022 |
1.74 |
62.76 |
0.75 |
0.86 |
5 |
E |
3069 |
3022 |
1.74 |
62.73 |
0.75 |
0.86 |
6 |
E |
1444 |
1422 |
9.82 |
5.50 |
0.75 |
0.86 |
6 |
E |
1444 |
1422 |
9.82 |
5.46 |
0.75 |
0.86 |
7 |
E |
1036 |
1020 |
1.56 |
0.09 |
0.75 |
0.86 |
7 |
E |
1036 |
1020 |
1.56 |
0.09 |
0.75 |
0.86 |
8 |
E |
367 |
361 |
0.33 |
1.27 |
0.75 |
0.86 |
8 |
E |
367 |
361 |
0.33 |
1.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9703.6 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 9555.1 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 |
-0.247 |
|
|
|
2 |
C |
0.131 |
|
|
|
3 |
N |
-0.399 |
|
|
|
4 |
H |
0.172 |
|
|
|
5 |
H |
0.172 |
|
|
|
6 |
H |
0.172 |
|
|
|
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 |
-3.988 |
3.988 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.633 |
0.000 |
0.000 |
y |
0.000 |
-17.633 |
0.000 |
z |
0.000 |
0.000 |
-20.856 |
|
Traceless |
| x | y | z |
x |
1.612 |
0.000 |
0.000 |
y |
0.000 |
1.612 |
0.000 |
z |
0.000 |
0.000 |
-3.223 |
|
Polar |
3z2-r2 | -6.447 |
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 |
3.713 |
0.000 |
0.000 |
y |
0.000 |
3.713 |
0.000 |
z |
0.000 |
0.000 |
6.219 |
<r2> (average value of r
2) Å
2
<r2> |
45.354 |
(<r2>)1/2 |
6.735 |