Vibrational Frequencies calculated at B97D3/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 |
A |
3416 |
3386 |
2.25 |
|
|
|
2 |
A |
3303 |
3275 |
13.60 |
|
|
|
3 |
A |
1648 |
1634 |
6.94 |
|
|
|
4 |
A |
1324 |
1313 |
3.84 |
|
|
|
5 |
A |
1104 |
1095 |
11.04 |
|
|
|
6 |
A |
789 |
782 |
41.71 |
|
|
|
7 |
A |
403 |
399 |
35.00 |
|
|
|
8 |
B |
3426 |
3396 |
1.38 |
|
|
|
9 |
B |
3280 |
3252 |
40.22 |
|
|
|
10 |
B |
1633 |
1619 |
7.85 |
|
|
|
11 |
B |
1282 |
1271 |
4.76 |
|
|
|
12 |
B |
1034 |
1025 |
99.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11321.2 cm
-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 11224.9 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 B97D3/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.161 |
|
|
|
2 |
N |
-0.161 |
|
|
|
3 |
H |
0.070 |
|
|
|
4 |
H |
0.070 |
|
|
|
5 |
H |
0.091 |
|
|
|
6 |
H |
0.091 |
|
|
|
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 |
2.031 |
2.031 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.862 |
2.443 |
0.000 |
y |
2.443 |
-12.811 |
0.000 |
z |
0.000 |
0.000 |
-12.781 |
|
Traceless |
| x | y | z |
x |
0.934 |
2.443 |
0.000 |
y |
2.443 |
-0.489 |
0.000 |
z |
0.000 |
0.000 |
-0.445 |
|
Polar |
3z2-r2 | -0.890 |
x2-y2 | 0.949 |
xy | 2.443 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.236 |
0.303 |
0.000 |
y |
0.303 |
2.891 |
0.000 |
z |
0.000 |
0.000 |
2.145 |
<r2> (average value of r
2) Å
2
<r2> |
23.175 |
(<r2>)1/2 |
4.814 |