Vibrational Frequencies calculated at SVWN/6-311G*
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 |
3641 |
3606 |
33.30 |
|
|
|
2 |
A |
3498 |
3465 |
20.16 |
|
|
|
3 |
A |
3455 |
3422 |
3.00 |
|
|
|
4 |
A |
2936 |
2908 |
78.87 |
|
|
|
5 |
A |
1740 |
1723 |
280.25 |
|
|
|
6 |
A |
1578 |
1563 |
53.23 |
|
|
|
7 |
A |
1374 |
1361 |
28.75 |
|
|
|
8 |
A |
1305 |
1292 |
22.02 |
|
|
|
9 |
A |
1102 |
1091 |
98.01 |
|
|
|
10 |
A |
1057 |
1047 |
29.53 |
|
|
|
11 |
A |
1000 |
991 |
0.76 |
|
|
|
12 |
A |
782 |
774 |
46.80 |
|
|
|
13 |
A |
578 |
573 |
125.14 |
|
|
|
14 |
A |
526 |
521 |
37.90 |
|
|
|
15 |
A |
292 |
290 |
210.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12432.5 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 12313.1 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 SVWN/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.068 |
|
|
|
2 |
N |
-0.715 |
|
|
|
3 |
N |
-0.537 |
|
|
|
4 |
H |
0.182 |
|
|
|
5 |
H |
0.357 |
|
|
|
6 |
H |
0.355 |
|
|
|
7 |
H |
0.289 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.967 |
1.731 |
0.604 |
2.689 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.411 |
-2.784 |
1.344 |
y |
-2.784 |
-17.376 |
0.008 |
z |
1.344 |
0.008 |
-20.828 |
|
Traceless |
| x | y | z |
x |
4.692 |
-2.784 |
1.344 |
y |
-2.784 |
0.243 |
0.008 |
z |
1.344 |
0.008 |
-4.935 |
|
Polar |
3z2-r2 | -9.870 |
x2-y2 | 2.966 |
xy | -2.784 |
xz | 1.344 |
yz | 0.008 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.698 |
0.192 |
0.028 |
y |
0.192 |
4.031 |
-0.017 |
z |
0.028 |
-0.017 |
2.106 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |