Vibrational Frequencies calculated at BLYP/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 |
3108 |
3113 |
29.41 |
|
|
|
2 |
A1 |
1531 |
1534 |
11.50 |
|
|
|
3 |
A1 |
1384 |
1386 |
4.00 |
|
|
|
4 |
B1 |
680 |
681 |
126.61 |
|
|
|
5 |
B2 |
3100 |
3105 |
14.46 |
|
|
|
6 |
B2 |
961 |
963 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5382.0 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 5390.6 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 BLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.235 |
|
|
|
2 |
N |
0.051 |
|
|
|
3 |
H |
0.092 |
|
|
|
4 |
H |
0.092 |
|
|
|
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 |
3.629 |
3.629 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.647 |
0.000 |
0.000 |
y |
0.000 |
-11.169 |
0.000 |
z |
0.000 |
0.000 |
-13.788 |
|
Traceless |
| x | y | z |
x |
-0.168 |
0.000 |
0.000 |
y |
0.000 |
2.048 |
0.000 |
z |
0.000 |
0.000 |
-1.880 |
|
Polar |
3z2-r2 | -3.759 |
x2-y2 | -1.477 |
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 |
1.586 |
0.000 |
0.000 |
y |
0.000 |
2.528 |
0.000 |
z |
0.000 |
0.000 |
3.830 |
<r2> (average value of r
2) Å
2
<r2> |
17.268 |
(<r2>)1/2 |
4.155 |