Vibrational Frequencies calculated at PBE1PBE/6-31+G**
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' |
3250 |
3105 |
0.95 |
|
|
|
2 |
A' |
3129 |
2989 |
21.33 |
|
|
|
3 |
A' |
1774 |
1695 |
11.05 |
|
|
|
4 |
A' |
1522 |
1454 |
0.12 |
|
|
|
5 |
A' |
1346 |
1286 |
6.76 |
|
|
|
6 |
A' |
1062 |
1015 |
0.38 |
|
|
|
7 |
A' |
1017 |
972 |
62.89 |
|
|
|
8 |
A' |
726 |
694 |
15.81 |
|
|
|
9 |
A" |
3219 |
3075 |
19.25 |
|
|
|
10 |
A" |
1123 |
1073 |
1.28 |
|
|
|
11 |
A" |
993 |
949 |
0.13 |
|
|
|
12 |
A" |
804 |
768 |
19.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9982.8 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 9536.6 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 PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.198 |
|
|
|
2 |
C |
-0.025 |
|
|
|
3 |
C |
-0.285 |
|
|
|
4 |
H |
0.173 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.886 |
1.309 |
0.000 |
2.296 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.851 |
-1.433 |
0.000 |
y |
-1.433 |
-15.658 |
0.000 |
z |
0.000 |
0.000 |
-17.587 |
|
Traceless |
| x | y | z |
x |
-4.229 |
-1.433 |
0.000 |
y |
-1.433 |
3.561 |
0.000 |
z |
0.000 |
0.000 |
0.667 |
|
Polar |
3z2-r2 | 1.335 |
x2-y2 | -5.193 |
xy | -1.433 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.419 |
-0.428 |
0.000 |
y |
-0.428 |
4.550 |
0.000 |
z |
0.000 |
0.000 |
3.046 |
<r2> (average value of r
2) Å
2
<r2> |
33.257 |
(<r2>)1/2 |
5.767 |