Vibrational Frequencies calculated at B1B95/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 |
3063 |
2931 |
115.10 |
358.98 |
0.13 |
0.22 |
2 |
A1 |
1744 |
1669 |
3.15 |
29.54 |
0.20 |
0.33 |
3 |
A1 |
1650 |
1579 |
29.91 |
15.29 |
0.52 |
0.68 |
4 |
B1 |
1020 |
976 |
97.09 |
2.65 |
0.75 |
0.86 |
5 |
B2 |
3029 |
2900 |
128.10 |
418.21 |
0.75 |
0.86 |
6 |
B2 |
1340 |
1283 |
3.70 |
13.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5923.0 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 5668.9 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.003 |
|
|
|
2 |
N |
-0.288 |
|
|
|
3 |
H |
0.146 |
|
|
|
4 |
H |
0.146 |
|
|
|
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 |
-3.414 |
3.414 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.852 |
0.000 |
0.000 |
y |
0.000 |
-11.411 |
0.000 |
z |
0.000 |
0.000 |
-12.341 |
|
Traceless |
| x | y | z |
x |
0.023 |
0.000 |
0.000 |
y |
0.000 |
0.686 |
0.000 |
z |
0.000 |
0.000 |
-0.709 |
|
Polar |
3z2-r2 | -1.418 |
x2-y2 | -0.441 |
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 |
1.428 |
0.000 |
0.000 |
y |
0.000 |
2.264 |
0.000 |
z |
0.000 |
0.000 |
3.653 |
<r2> (average value of r
2) Å
2
<r2> |
16.416 |
(<r2>)1/2 |
4.052 |