Vibrational Frequencies calculated at B3LYP/6-311G*
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' |
3534 |
3415 |
7.06 |
|
|
|
2 |
A' |
3478 |
3361 |
73.70 |
|
|
|
3 |
A' |
2249 |
2173 |
100.27 |
|
|
|
4 |
A' |
1692 |
1635 |
34.57 |
|
|
|
5 |
A' |
1084 |
1047 |
13.17 |
|
|
|
6 |
A' |
634 |
613 |
241.28 |
|
|
|
7 |
A' |
487 |
470 |
94.05 |
|
|
|
8 |
A' |
378 |
365 |
32.42 |
|
|
|
9 |
A" |
3614 |
3492 |
18.44 |
|
|
|
10 |
A" |
1226 |
1184 |
0.15 |
|
|
|
11 |
A" |
682 |
659 |
37.78 |
|
|
|
12 |
A" |
370 |
358 |
8.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9713.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 9385.8 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.178 |
|
|
|
2 |
C |
0.138 |
|
|
|
3 |
N |
-0.868 |
|
|
|
4 |
H |
0.228 |
|
|
|
5 |
H |
0.340 |
|
|
|
6 |
H |
0.340 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.192 |
-1.510 |
0.000 |
1.924 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.353 |
2.065 |
0.000 |
y |
2.065 |
-12.036 |
0.000 |
z |
0.000 |
0.000 |
-16.984 |
|
Traceless |
| x | y | z |
x |
-5.842 |
2.065 |
0.000 |
y |
2.065 |
6.633 |
0.000 |
z |
0.000 |
0.000 |
-0.790 |
|
Polar |
3z2-r2 | -1.580 |
x2-y2 | -8.317 |
xy | 2.065 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.138 |
0.053 |
0.000 |
y |
0.053 |
6.535 |
0.000 |
z |
0.000 |
0.000 |
2.468 |
<r2> (average value of r
2) Å
2
<r2> |
44.317 |
(<r2>)1/2 |
6.657 |