Vibrational Frequencies calculated at B1B95/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 |
A1 |
2994 |
2878 |
0.09 |
|
|
|
2 |
A1 |
1759 |
1691 |
0.69 |
|
|
|
3 |
A1 |
1347 |
1295 |
15.59 |
|
|
|
4 |
B1 |
975 |
937 |
31.07 |
|
|
|
5 |
B2 |
3062 |
2943 |
9.85 |
|
|
|
6 |
B2 |
903 |
867 |
6.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5519.5 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 5305.3 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.006 |
|
|
|
2 |
N |
-0.143 |
|
|
|
3 |
H |
0.068 |
|
|
|
4 |
H |
0.068 |
|
|
|
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 |
-2.280 |
2.280 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.474 |
0.000 |
0.000 |
y |
0.000 |
-10.834 |
0.000 |
z |
0.000 |
0.000 |
-12.513 |
|
Traceless |
| x | y | z |
x |
-0.801 |
0.000 |
0.000 |
y |
0.000 |
1.660 |
0.000 |
z |
0.000 |
0.000 |
-0.859 |
|
Polar |
3z2-r2 | -1.718 |
x2-y2 | -1.640 |
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 |
1.304 |
0.000 |
0.000 |
y |
0.000 |
2.180 |
0.000 |
z |
0.000 |
0.000 |
3.256 |
<r2> (average value of r
2) Å
2
<r2> |
16.925 |
(<r2>)1/2 |
4.114 |