Vibrational Frequencies calculated at B3PW91/3-21G*
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' |
3392 |
3254 |
3.44 |
|
|
|
2 |
A' |
3118 |
2991 |
50.75 |
|
|
|
3 |
A' |
1757 |
1686 |
3.70 |
|
|
|
4 |
A' |
1407 |
1350 |
16.66 |
|
|
|
5 |
A' |
1009 |
968 |
4.26 |
|
|
|
6 |
A' |
828 |
795 |
11.22 |
|
|
|
7 |
A' |
632 |
607 |
104.09 |
|
|
|
8 |
A" |
3326 |
3191 |
12.78 |
|
|
|
9 |
A" |
1146 |
1100 |
35.87 |
|
|
|
10 |
A" |
972 |
933 |
18.15 |
|
|
|
11 |
A" |
805 |
772 |
5.44 |
|
|
|
12 |
A" |
491 |
472 |
3.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9442.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9058.9 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.485 |
|
|
|
2 |
C |
-0.130 |
|
|
|
3 |
C |
-0.130 |
|
|
|
4 |
H |
0.270 |
|
|
|
5 |
H |
0.237 |
|
|
|
6 |
H |
0.237 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.398 |
-1.866 |
0.000 |
2.332 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.568 |
2.390 |
0.000 |
y |
2.390 |
-19.137 |
0.000 |
z |
0.000 |
0.000 |
-14.299 |
|
Traceless |
| x | y | z |
x |
-1.851 |
2.390 |
0.000 |
y |
2.390 |
-2.703 |
0.000 |
z |
0.000 |
0.000 |
4.554 |
|
Polar |
3z2-r2 | 9.108 |
x2-y2 | 0.569 |
xy | 2.390 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.919 |
0.456 |
0.000 |
y |
0.456 |
3.464 |
0.000 |
z |
0.000 |
0.000 |
4.218 |
<r2> (average value of r
2) Å
2
<r2> |
34.671 |
(<r2>)1/2 |
5.888 |