Vibrational Frequencies calculated at wB97X-D/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 |
3306 |
3150 |
1.21 |
91.08 |
0.10 |
0.18 |
2 |
A1 |
1499 |
1428 |
11.12 |
18.57 |
0.32 |
0.49 |
3 |
A1 |
1370 |
1305 |
4.50 |
13.27 |
0.14 |
0.24 |
4 |
A1 |
1085 |
1033 |
25.96 |
6.66 |
0.41 |
0.58 |
5 |
A1 |
1062 |
1012 |
0.27 |
6.48 |
0.24 |
0.39 |
6 |
A1 |
942 |
897 |
22.05 |
3.93 |
0.11 |
0.21 |
7 |
A2 |
919 |
876 |
0.00 |
1.47 |
0.75 |
0.86 |
8 |
A2 |
669 |
637 |
0.00 |
0.29 |
0.75 |
0.86 |
9 |
B1 |
868 |
826 |
34.92 |
0.52 |
0.75 |
0.86 |
10 |
B1 |
669 |
637 |
1.07 |
0.50 |
0.75 |
0.86 |
11 |
B2 |
3292 |
3136 |
0.35 |
53.86 |
0.75 |
0.86 |
12 |
B2 |
1625 |
1548 |
0.00 |
0.04 |
0.75 |
0.86 |
13 |
B2 |
1199 |
1142 |
4.57 |
0.72 |
0.75 |
0.86 |
14 |
B2 |
984 |
938 |
13.32 |
5.30 |
0.75 |
0.86 |
15 |
B2 |
966 |
920 |
13.41 |
0.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10226.1 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 9741.4 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.081 |
|
|
|
2 |
N |
-0.058 |
|
|
|
3 |
N |
-0.058 |
|
|
|
4 |
C |
0.042 |
|
|
|
5 |
C |
0.042 |
|
|
|
6 |
H |
0.057 |
|
|
|
7 |
H |
0.057 |
|
|
|
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 |
-3.277 |
3.277 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.084 |
0.000 |
0.000 |
y |
0.000 |
-29.336 |
0.000 |
z |
0.000 |
0.000 |
-25.095 |
|
Traceless |
| x | y | z |
x |
-0.868 |
0.000 |
0.000 |
y |
0.000 |
-2.746 |
0.000 |
z |
0.000 |
0.000 |
3.614 |
|
Polar |
3z2-r2 | 7.229 |
x2-y2 | 1.252 |
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 |
2.447 |
0.000 |
0.000 |
y |
0.000 |
5.516 |
0.000 |
z |
0.000 |
0.000 |
5.649 |
<r2> (average value of r
2) Å
2
<r2> |
71.633 |
(<r2>)1/2 |
8.464 |