Vibrational Frequencies calculated at PBE1PBE/3-21G
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' |
3182 |
3056 |
5.15 |
|
|
|
2 |
A' |
3074 |
2952 |
4.09 |
|
|
|
3 |
A' |
3015 |
2895 |
18.93 |
|
|
|
4 |
A' |
1688 |
1621 |
0.39 |
|
|
|
5 |
A' |
1531 |
1470 |
13.09 |
|
|
|
6 |
A' |
1436 |
1379 |
12.30 |
|
|
|
7 |
A' |
1285 |
1234 |
0.99 |
|
|
|
8 |
A' |
1070 |
1028 |
13.39 |
|
|
|
9 |
A' |
918 |
882 |
2.64 |
|
|
|
10 |
A' |
427 |
410 |
15.34 |
|
|
|
11 |
A" |
3142 |
3018 |
6.00 |
|
|
|
12 |
A" |
1545 |
1484 |
15.87 |
|
|
|
13 |
A" |
1102 |
1058 |
0.02 |
|
|
|
14 |
A" |
775 |
744 |
22.16 |
|
|
|
15 |
A" |
188 |
181 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12188.2 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 11705.5 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.006 |
|
|
|
2 |
C |
-0.689 |
|
|
|
3 |
N |
-0.298 |
|
|
|
4 |
H |
0.247 |
|
|
|
5 |
H |
0.252 |
|
|
|
6 |
H |
0.247 |
|
|
|
7 |
H |
0.247 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.680 |
-0.423 |
0.000 |
2.713 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.436 |
-1.214 |
0.000 |
y |
-1.214 |
-17.251 |
0.000 |
z |
0.000 |
0.000 |
-18.798 |
|
Traceless |
| x | y | z |
x |
-3.412 |
-1.214 |
0.000 |
y |
-1.214 |
2.866 |
0.000 |
z |
0.000 |
0.000 |
0.546 |
|
Polar |
3z2-r2 | 1.092 |
x2-y2 | -4.185 |
xy | -1.214 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.549 |
0.286 |
0.000 |
y |
0.286 |
3.445 |
0.000 |
z |
0.000 |
0.000 |
2.373 |
<r2> (average value of r
2) Å
2
<r2> |
46.587 |
(<r2>)1/2 |
6.825 |