Vibrational Frequencies calculated at B2PLYP/STO-3G
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 |
3509 |
3509 |
2.67 |
|
|
|
2 |
A |
3395 |
3395 |
30.77 |
|
|
|
3 |
A |
3349 |
3349 |
2.01 |
|
|
|
4 |
A |
1647 |
1647 |
1.13 |
|
|
|
5 |
A |
1450 |
1450 |
17.69 |
|
|
|
6 |
A |
1341 |
1341 |
1.56 |
|
|
|
7 |
A |
1299 |
1299 |
13.75 |
|
|
|
8 |
A |
1209 |
1209 |
3.45 |
|
|
|
9 |
A |
1097 |
1097 |
5.34 |
|
|
|
10 |
A |
1002 |
1002 |
0.95 |
|
|
|
11 |
A |
986 |
986 |
7.27 |
|
|
|
12 |
A |
947 |
947 |
4.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10615.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10615.4 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.017 |
|
|
|
2 |
N |
-0.188 |
|
|
|
3 |
O |
-0.119 |
|
|
|
4 |
H |
0.082 |
|
|
|
5 |
H |
0.091 |
|
|
|
6 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.205 |
-0.771 |
1.415 |
2.012 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.741 |
-0.238 |
-1.461 |
y |
-0.238 |
-17.437 |
-1.178 |
z |
-1.461 |
-1.178 |
-15.806 |
|
Traceless |
| x | y | z |
x |
0.880 |
-0.238 |
-1.461 |
y |
-0.238 |
-1.663 |
-1.178 |
z |
-1.461 |
-1.178 |
0.783 |
|
Polar |
3z2-r2 | 1.566 |
x2-y2 | 1.696 |
xy | -0.238 |
xz | -1.461 |
yz | -1.178 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.244 |
0.057 |
-0.236 |
y |
0.057 |
1.464 |
-0.188 |
z |
-0.236 |
-0.188 |
1.374 |
<r2> (average value of r
2) Å
2
<r2> |
34.225 |
(<r2>)1/2 |
5.850 |