Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
3642 |
3458 |
118.22 |
|
|
|
2 |
A' |
3354 |
3185 |
3.39 |
|
|
|
3 |
A' |
1456 |
1383 |
42.48 |
|
|
|
4 |
A' |
1387 |
1317 |
4.87 |
|
|
|
5 |
A' |
1232 |
1170 |
6.17 |
|
|
|
6 |
A' |
1164 |
1105 |
13.65 |
|
|
|
7 |
A' |
1103 |
1047 |
3.66 |
|
|
|
8 |
A' |
1025 |
973 |
9.05 |
|
|
|
9 |
A' |
998 |
947 |
8.86 |
|
|
|
10 |
A' |
897 |
852 |
15.52 |
|
|
|
11 |
A' |
814 |
773 |
9.34 |
|
|
|
12 |
A" |
932 |
885 |
16.28 |
|
|
|
13 |
A" |
700 |
664 |
82.03 |
|
|
|
14 |
A" |
695 |
660 |
32.65 |
|
|
|
15 |
A" |
656 |
623 |
54.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10026.7 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 9521.3 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.330 |
|
|
|
2 |
N |
-0.563 |
|
|
|
3 |
N |
-0.030 |
|
|
|
4 |
N |
-0.080 |
|
|
|
5 |
N |
-0.348 |
|
|
|
6 |
H |
0.301 |
|
|
|
7 |
H |
0.390 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.530 |
4.983 |
0.000 |
5.588 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.982 |
2.014 |
0.000 |
y |
2.014 |
-26.421 |
0.000 |
z |
0.000 |
0.000 |
-28.615 |
|
Traceless |
| x | y | z |
x |
-1.464 |
2.014 |
0.000 |
y |
2.014 |
2.377 |
0.000 |
z |
0.000 |
0.000 |
-0.914 |
|
Polar |
3z2-r2 | -1.827 |
x2-y2 | -2.561 |
xy | 2.014 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.122 |
0.182 |
0.000 |
y |
0.182 |
5.059 |
0.000 |
z |
0.000 |
0.000 |
1.678 |
<r2> (average value of r
2) Å
2
<r2> |
72.929 |
(<r2>)1/2 |
8.540 |