Vibrational Frequencies calculated at B3LYPultrafine/TZVP
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 |
3391 |
3267 |
2.09 |
|
|
|
2 |
A |
3162 |
3047 |
26.08 |
|
|
|
3 |
A |
3069 |
2957 |
32.68 |
|
|
|
4 |
A |
1548 |
1491 |
1.85 |
|
|
|
5 |
A |
1347 |
1298 |
19.70 |
|
|
|
6 |
A |
1267 |
1221 |
41.17 |
|
|
|
7 |
A |
1252 |
1206 |
7.89 |
|
|
|
8 |
A |
1217 |
1172 |
2.10 |
|
|
|
9 |
A |
1088 |
1048 |
11.58 |
|
|
|
10 |
A |
972 |
937 |
17.98 |
|
|
|
11 |
A |
887 |
854 |
34.43 |
|
|
|
12 |
A |
759 |
731 |
6.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9979.3 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 9614.1 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 B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.073 |
|
|
|
2 |
N |
-0.164 |
|
|
|
3 |
O |
-0.230 |
|
|
|
4 |
H |
0.117 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.241 |
-1.771 |
1.557 |
2.665 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.532 |
-0.358 |
-2.144 |
y |
-0.358 |
-19.397 |
-1.145 |
z |
-2.144 |
-1.145 |
-17.425 |
|
Traceless |
| x | y | z |
x |
1.879 |
-0.358 |
-2.144 |
y |
-0.358 |
-2.419 |
-1.145 |
z |
-2.144 |
-1.145 |
0.540 |
|
Polar |
3z2-r2 | 1.079 |
x2-y2 | 2.865 |
xy | -0.358 |
xz | -2.144 |
yz | -1.145 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.877 |
-0.030 |
-0.106 |
y |
-0.030 |
3.176 |
-0.100 |
z |
-0.106 |
-0.100 |
2.976 |
<r2> (average value of r
2) Å
2
<r2> |
33.530 |
(<r2>)1/2 |
5.791 |