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' |
3162 |
3036 |
9.21 |
|
|
|
2 |
A' |
3056 |
2934 |
8.64 |
|
|
|
3 |
A' |
2988 |
2870 |
23.11 |
|
|
|
4 |
A' |
1746 |
1677 |
1.11 |
|
|
|
5 |
A' |
1504 |
1444 |
8.79 |
|
|
|
6 |
A' |
1413 |
1357 |
2.36 |
|
|
|
7 |
A' |
1267 |
1217 |
1.27 |
|
|
|
8 |
A' |
1062 |
1020 |
10.03 |
|
|
|
9 |
A' |
917 |
880 |
2.38 |
|
|
|
10 |
A' |
431 |
414 |
16.92 |
|
|
|
11 |
A" |
3117 |
2993 |
12.17 |
|
|
|
12 |
A" |
1508 |
1449 |
8.94 |
|
|
|
13 |
A" |
1077 |
1034 |
0.10 |
|
|
|
14 |
A" |
747 |
718 |
9.09 |
|
|
|
15 |
A" |
186 |
179 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12090.5 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 11610.6 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 |
0.084 |
|
|
|
2 |
C |
-0.485 |
|
|
|
3 |
N |
-0.291 |
|
|
|
4 |
H |
0.160 |
|
|
|
5 |
H |
0.183 |
|
|
|
6 |
H |
0.175 |
|
|
|
7 |
H |
0.175 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.728 |
-0.441 |
0.000 |
2.763 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.444 |
-1.239 |
0.000 |
y |
-1.239 |
-17.302 |
0.000 |
z |
0.000 |
0.000 |
-18.618 |
|
Traceless |
| x | y | z |
x |
-3.484 |
-1.239 |
0.000 |
y |
-1.239 |
2.729 |
0.000 |
z |
0.000 |
0.000 |
0.755 |
|
Polar |
3z2-r2 | 1.510 |
x2-y2 | -4.142 |
xy | -1.239 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.940 |
0.319 |
0.000 |
y |
0.319 |
3.748 |
0.000 |
z |
0.000 |
0.000 |
2.680 |
<r2> (average value of r
2) Å
2
<r2> |
46.444 |
(<r2>)1/2 |
6.815 |