Vibrational Frequencies calculated at B2PLYP/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 |
A1 |
3112 |
3112 |
24.51 |
|
|
|
2 |
A1 |
2266 |
2266 |
146.26 |
|
|
|
3 |
A1 |
1322 |
1322 |
167.53 |
|
|
|
4 |
A1 |
1065 |
1065 |
0.03 |
|
|
|
5 |
A1 |
609 |
609 |
14.04 |
|
|
|
6 |
A2 |
251 |
251 |
0.00 |
|
|
|
7 |
E |
3211 |
3211 |
15.73 |
|
|
|
7 |
E |
3211 |
3211 |
15.74 |
|
|
|
8 |
E |
1553 |
1553 |
0.02 |
|
|
|
8 |
E |
1553 |
1553 |
0.02 |
|
|
|
9 |
E |
1367 |
1367 |
698.19 |
|
|
|
9 |
E |
1367 |
1367 |
698.12 |
|
|
|
10 |
E |
1158 |
1158 |
7.99 |
|
|
|
10 |
E |
1158 |
1158 |
7.99 |
|
|
|
11 |
E |
833 |
833 |
10.05 |
|
|
|
11 |
E |
833 |
833 |
10.05 |
|
|
|
12 |
E |
1232i |
1232i |
4950.48 |
|
|
|
12 |
E |
1232i |
1232i |
4951.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11203.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11203.1 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.451 |
|
|
|
2 |
N |
-0.474 |
|
|
|
3 |
H |
0.203 |
|
|
|
4 |
H |
0.203 |
|
|
|
5 |
H |
0.203 |
|
|
|
6 |
H |
0.105 |
|
|
|
7 |
H |
0.105 |
|
|
|
8 |
H |
0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.024 |
1.024 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.229 |
0.000 |
0.000 |
y |
0.000 |
-16.229 |
0.000 |
z |
0.000 |
0.000 |
-16.497 |
|
Traceless |
| x | y | z |
x |
0.134 |
0.000 |
0.000 |
y |
0.000 |
0.134 |
0.000 |
z |
0.000 |
0.000 |
-0.268 |
|
Polar |
3z2-r2 | -0.536 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.820 |
0.000 |
0.000 |
y |
0.000 |
6.821 |
0.000 |
z |
0.000 |
0.000 |
4.881 |
<r2> (average value of r
2) Å
2
<r2> |
32.321 |
(<r2>)1/2 |
5.685 |