Vibrational Frequencies calculated at B3PW91/6-31G**
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' |
3229 |
3095 |
2.95 |
|
|
|
2 |
A' |
3113 |
2984 |
22.97 |
|
|
|
3 |
A' |
1764 |
1691 |
9.15 |
|
|
|
4 |
A' |
1523 |
1460 |
0.05 |
|
|
|
5 |
A' |
1339 |
1283 |
7.53 |
|
|
|
6 |
A' |
1056 |
1012 |
0.05 |
|
|
|
7 |
A' |
1010 |
968 |
55.09 |
|
|
|
8 |
A' |
719 |
689 |
13.57 |
|
|
|
9 |
A" |
3203 |
3069 |
26.14 |
|
|
|
10 |
A" |
1122 |
1076 |
1.20 |
|
|
|
11 |
A" |
991 |
950 |
0.04 |
|
|
|
12 |
A" |
799 |
766 |
13.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9933.8 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 9520.6 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.321 |
|
|
|
2 |
C |
0.115 |
|
|
|
3 |
C |
-0.229 |
|
|
|
4 |
H |
0.149 |
|
|
|
5 |
H |
0.143 |
|
|
|
6 |
H |
0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.776 |
1.280 |
0.000 |
2.189 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.102 |
-1.342 |
0.000 |
y |
-1.342 |
-15.398 |
0.000 |
z |
0.000 |
0.000 |
-17.156 |
|
Traceless |
| x | y | z |
x |
-3.825 |
-1.342 |
0.000 |
y |
-1.342 |
3.231 |
0.000 |
z |
0.000 |
0.000 |
0.594 |
|
Polar |
3z2-r2 | 1.188 |
x2-y2 | -4.704 |
xy | -1.342 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.711 |
-0.529 |
0.000 |
y |
-0.529 |
4.245 |
0.000 |
z |
0.000 |
0.000 |
2.590 |
<r2> (average value of r
2) Å
2
<r2> |
33.036 |
(<r2>)1/2 |
5.748 |