Vibrational Frequencies calculated at PBEPBEultrafine/6-311+G(3df,2p)
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' |
3395 |
3395 |
14.08 |
|
|
|
2 |
A' |
3098 |
3098 |
10.25 |
|
|
|
3 |
A' |
2075 |
2075 |
374.16 |
|
|
|
4 |
A' |
1379 |
1379 |
6.53 |
|
|
|
5 |
A' |
1137 |
1137 |
15.30 |
|
|
|
6 |
A' |
988 |
988 |
196.29 |
|
|
|
7 |
A' |
658 |
658 |
88.80 |
|
|
|
8 |
A' |
468 |
468 |
20.57 |
|
|
|
9 |
A" |
3182 |
3182 |
1.52 |
|
|
|
10 |
A" |
955 |
955 |
0.00 |
|
|
|
11 |
A" |
870 |
870 |
48.99 |
|
|
|
12 |
A" |
406 |
406 |
1.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9305.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9305.9 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 PBEPBEultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.250 |
|
|
|
2 |
C |
0.626 |
|
|
|
3 |
N |
-0.874 |
|
|
|
4 |
H |
0.150 |
|
|
|
5 |
H |
0.150 |
|
|
|
6 |
H |
0.199 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.389 |
-0.103 |
0.000 |
1.393 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.750 |
2.036 |
0.000 |
y |
2.036 |
-15.367 |
0.000 |
z |
0.000 |
0.000 |
-17.544 |
|
Traceless |
| x | y | z |
x |
-4.294 |
2.036 |
0.000 |
y |
2.036 |
3.780 |
0.000 |
z |
0.000 |
0.000 |
0.514 |
|
Polar |
3z2-r2 | 1.028 |
x2-y2 | -5.383 |
xy | 2.036 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.111 |
-0.808 |
0.000 |
y |
-0.808 |
8.205 |
0.000 |
z |
0.000 |
0.000 |
3.686 |
<r2> (average value of r
2) Å
2
<r2> |
44.430 |
(<r2>)1/2 |
6.666 |