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 |
A1 |
3275 |
3155 |
0.86 |
103.51 |
0.10 |
0.18 |
2 |
A1 |
1453 |
1400 |
13.02 |
22.39 |
0.27 |
0.42 |
3 |
A1 |
1347 |
1297 |
4.60 |
18.83 |
0.07 |
0.13 |
4 |
A1 |
1058 |
1019 |
1.47 |
3.62 |
0.29 |
0.45 |
5 |
A1 |
1032 |
994 |
15.63 |
5.93 |
0.27 |
0.42 |
6 |
A1 |
892 |
859 |
30.59 |
7.64 |
0.14 |
0.24 |
7 |
A2 |
888 |
855 |
0.00 |
1.48 |
0.75 |
0.86 |
8 |
A2 |
648 |
625 |
0.00 |
0.02 |
0.75 |
0.86 |
9 |
B1 |
861 |
830 |
41.88 |
0.09 |
0.75 |
0.86 |
10 |
B1 |
644 |
620 |
1.45 |
0.32 |
0.75 |
0.86 |
11 |
B2 |
3262 |
3143 |
0.34 |
56.54 |
0.75 |
0.86 |
12 |
B2 |
1587 |
1529 |
0.04 |
0.15 |
0.75 |
0.86 |
13 |
B2 |
1207 |
1163 |
6.03 |
0.71 |
0.75 |
0.86 |
14 |
B2 |
970 |
934 |
18.79 |
4.64 |
0.75 |
0.86 |
15 |
B2 |
832 |
801 |
3.59 |
0.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9976.9 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 9611.7 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 B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.023 |
|
|
|
2 |
N |
-0.034 |
|
|
|
3 |
N |
-0.034 |
|
|
|
4 |
C |
-0.112 |
|
|
|
5 |
C |
-0.112 |
|
|
|
6 |
H |
0.157 |
|
|
|
7 |
H |
0.157 |
|
|
|
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 |
-3.534 |
3.534 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.570 |
0.000 |
0.000 |
y |
0.000 |
-30.389 |
0.000 |
z |
0.000 |
0.000 |
-25.759 |
|
Traceless |
| x | y | z |
x |
-0.497 |
0.000 |
0.000 |
y |
0.000 |
-3.224 |
0.000 |
z |
0.000 |
0.000 |
3.720 |
|
Polar |
3z2-r2 | 7.441 |
x2-y2 | 1.818 |
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 |
3.335 |
0.000 |
0.000 |
y |
0.000 |
6.204 |
0.000 |
z |
0.000 |
0.000 |
6.234 |
<r2> (average value of r
2) Å
2
<r2> |
72.521 |
(<r2>)1/2 |
8.516 |