Vibrational Frequencies calculated at B1B95/daug-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 |
A |
3634 |
3634 |
25.88 |
|
|
|
2 |
A |
1306 |
1306 |
0.00 |
|
|
|
3 |
A |
912 |
912 |
13.15 |
|
|
|
4 |
A |
724 |
724 |
89.60 |
|
|
|
5 |
A |
549 |
549 |
0.52 |
|
|
|
6 |
B |
3630 |
3630 |
160.28 |
|
|
|
7 |
B |
2252 |
2252 |
724.95 |
|
|
|
8 |
B |
911 |
911 |
428.97 |
|
|
|
9 |
B |
553 |
553 |
81.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7235.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7235.7 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.041 |
|
|
|
2 |
N |
-0.597 |
|
|
|
3 |
N |
-0.597 |
|
|
|
4 |
H |
0.618 |
|
|
|
5 |
H |
0.618 |
|
|
|
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 |
1.951 |
1.951 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.937 |
4.078 |
0.000 |
y |
4.078 |
-16.300 |
0.000 |
z |
0.000 |
0.000 |
-17.435 |
|
Traceless |
| x | y | z |
x |
-0.070 |
4.078 |
0.000 |
y |
4.078 |
0.887 |
0.000 |
z |
0.000 |
0.000 |
-0.817 |
|
Polar |
3z2-r2 | -1.634 |
x2-y2 | -0.637 |
xy | 4.078 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.112 |
0.242 |
0.000 |
y |
0.242 |
6.740 |
0.000 |
z |
0.000 |
0.000 |
3.086 |
<r2> (average value of r
2) Å
2
<r2> |
38.617 |
(<r2>)1/2 |
6.214 |