Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
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' |
3216 |
3104 |
3.50 |
|
|
|
2 |
A' |
3096 |
2988 |
22.52 |
|
|
|
3 |
A' |
1747 |
1686 |
9.36 |
|
|
|
4 |
A' |
1510 |
1457 |
0.02 |
|
|
|
5 |
A' |
1317 |
1271 |
8.68 |
|
|
|
6 |
A' |
1055 |
1018 |
1.46 |
|
|
|
7 |
A' |
1001 |
966 |
45.92 |
|
|
|
8 |
A' |
700 |
675 |
13.73 |
|
|
|
9 |
A" |
3185 |
3073 |
22.39 |
|
|
|
10 |
A" |
1116 |
1077 |
1.91 |
|
|
|
11 |
A" |
984 |
950 |
0.07 |
|
|
|
12 |
A" |
818 |
790 |
10.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9872.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9526.7 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 B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.133 |
|
|
|
2 |
C |
-0.003 |
|
|
|
3 |
C |
-0.267 |
|
|
|
4 |
H |
0.157 |
|
|
|
5 |
H |
0.123 |
|
|
|
6 |
H |
0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.696 |
1.248 |
0.000 |
2.106 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
33.090 |
(<r2>)1/2 |
5.752 |