Vibrational Frequencies calculated at B3LYP/6-31G*
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' |
3529 |
3389 |
6.32 |
108.19 |
0.53 |
0.69 |
2 |
A' |
3343 |
3210 |
35.24 |
323.80 |
0.29 |
0.45 |
3 |
A' |
2898 |
2783 |
140.28 |
130.11 |
0.48 |
0.65 |
4 |
A' |
1723 |
1654 |
5.64 |
32.04 |
0.42 |
0.59 |
5 |
A' |
1443 |
1386 |
18.31 |
9.11 |
0.60 |
0.75 |
6 |
A' |
1404 |
1348 |
12.90 |
3.65 |
0.55 |
0.71 |
7 |
A' |
1079 |
1036 |
26.20 |
13.59 |
0.53 |
0.69 |
8 |
A" |
1161 |
1115 |
9.89 |
1.17 |
0.75 |
0.86 |
9 |
A" |
786 |
755 |
189.27 |
1.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8683.0 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 8338.3 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.134 |
|
|
|
2 |
N |
-0.615 |
|
|
|
3 |
H |
0.089 |
|
|
|
4 |
H |
0.313 |
|
|
|
5 |
H |
0.347 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.143 |
-3.163 |
0.000 |
3.364 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.712 |
-2.030 |
0.000 |
y |
-2.030 |
-13.151 |
0.000 |
z |
0.000 |
0.000 |
-13.348 |
|
Traceless |
| x | y | z |
x |
1.538 |
-2.030 |
0.000 |
y |
-2.030 |
-0.621 |
0.000 |
z |
0.000 |
0.000 |
-0.916 |
|
Polar |
3z2-r2 | -1.833 |
x2-y2 | 1.439 |
xy | -2.030 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.757 |
-0.227 |
0.000 |
y |
-0.227 |
3.745 |
0.000 |
z |
0.000 |
0.000 |
1.412 |
<r2> (average value of r
2) Å
2
<r2> |
19.739 |
(<r2>)1/2 |
4.443 |