Vibrational Frequencies calculated at mPW1PW91/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3082 |
2918 |
0.45 |
|
|
|
2 |
A1 |
2369 |
2243 |
0.73 |
|
|
|
3 |
A1 |
1499 |
1419 |
24.42 |
|
|
|
4 |
A1 |
919 |
870 |
7.40 |
|
|
|
5 |
A1 |
594 |
562 |
0.00 |
|
|
|
6 |
A1 |
150 |
142 |
8.82 |
|
|
|
7 |
A2 |
1286 |
1218 |
0.00 |
|
|
|
8 |
A2 |
381 |
361 |
0.00 |
|
|
|
9 |
B1 |
3129 |
2962 |
2.57 |
|
|
|
10 |
B1 |
981 |
929 |
0.71 |
|
|
|
11 |
B1 |
347 |
328 |
0.18 |
|
|
|
12 |
B2 |
2366 |
2240 |
3.00 |
|
|
|
13 |
B2 |
1392 |
1318 |
0.05 |
|
|
|
14 |
B2 |
1025 |
971 |
10.83 |
|
|
|
15 |
B2 |
372 |
352 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9946.1 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 9414.9 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 mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.403 |
|
|
|
2 |
C |
0.188 |
|
|
|
3 |
C |
0.188 |
|
|
|
4 |
H |
0.283 |
|
|
|
5 |
H |
0.283 |
|
|
|
6 |
N |
-0.269 |
|
|
|
7 |
N |
-0.269 |
|
|
|
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 |
3.834 |
3.834 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.468 |
0.000 |
0.000 |
y |
0.000 |
-42.509 |
0.000 |
z |
0.000 |
0.000 |
-26.589 |
|
Traceless |
| x | y | z |
x |
8.081 |
0.000 |
0.000 |
y |
0.000 |
-15.981 |
0.000 |
z |
0.000 |
0.000 |
7.900 |
|
Polar |
3z2-r2 | 15.800 |
x2-y2 | 16.041 |
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 |
3.120 |
0.000 |
0.000 |
y |
0.000 |
7.118 |
0.000 |
z |
0.000 |
0.000 |
4.441 |
<r2> (average value of r
2) Å
2
<r2> |
121.116 |
(<r2>)1/2 |
11.005 |