Vibrational Frequencies calculated at B2PLYP/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' |
3307 |
3139 |
2.75 |
|
|
|
2 |
A' |
3233 |
3069 |
1.32 |
|
|
|
3 |
A' |
3213 |
3050 |
0.65 |
|
|
|
4 |
A' |
2286 |
2170 |
1.72 |
|
|
|
5 |
A' |
1698 |
1612 |
0.79 |
|
|
|
6 |
A' |
1476 |
1401 |
5.03 |
|
|
|
7 |
A' |
1343 |
1275 |
0.39 |
|
|
|
8 |
A' |
1128 |
1071 |
3.32 |
|
|
|
9 |
A' |
893 |
847 |
1.07 |
|
|
|
10 |
A' |
574 |
545 |
0.02 |
|
|
|
11 |
A' |
236 |
224 |
2.83 |
|
|
|
12 |
A" |
1014 |
963 |
27.49 |
|
|
|
13 |
A" |
980 |
930 |
27.90 |
|
|
|
14 |
A" |
709 |
673 |
10.90 |
|
|
|
15 |
A" |
350 |
332 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11220.1 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 10650.1 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 B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.281 |
|
|
|
2 |
N |
-0.419 |
|
|
|
3 |
C |
-0.134 |
|
|
|
4 |
H |
0.203 |
|
|
|
5 |
C |
-0.302 |
|
|
|
6 |
H |
0.190 |
|
|
|
7 |
H |
0.181 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.942 |
3.339 |
0.000 |
3.863 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.132 |
-2.747 |
0.000 |
y |
-2.747 |
-25.425 |
0.000 |
z |
0.000 |
0.000 |
-24.320 |
|
Traceless |
| x | y | z |
x |
2.740 |
-2.747 |
0.000 |
y |
-2.747 |
-2.199 |
0.000 |
z |
0.000 |
0.000 |
-0.542 |
|
Polar |
3z2-r2 | -1.083 |
x2-y2 | 3.293 |
xy | -2.747 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.160 |
1.915 |
0.000 |
y |
1.915 |
6.175 |
0.000 |
z |
0.000 |
0.000 |
2.142 |
<r2> (average value of r
2) Å
2
<r2> |
78.580 |
(<r2>)1/2 |
8.865 |