Vibrational Frequencies calculated at mPW1PW91/6-311G*
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 |
3530 |
3369 |
3.40 |
|
|
|
2 |
A |
3255 |
3107 |
25.37 |
|
|
|
3 |
A |
3160 |
3016 |
8.07 |
|
|
|
4 |
A |
3084 |
2943 |
63.47 |
|
|
|
5 |
A |
1722 |
1643 |
24.38 |
|
|
|
6 |
A |
1526 |
1457 |
19.90 |
|
|
|
7 |
A |
1429 |
1363 |
16.60 |
|
|
|
8 |
A |
1260 |
1203 |
0.38 |
|
|
|
9 |
A |
1197 |
1143 |
7.67 |
|
|
|
10 |
A |
1062 |
1014 |
12.32 |
|
|
|
11 |
A |
1028 |
981 |
11.59 |
|
|
|
12 |
A |
867 |
828 |
105.91 |
|
|
|
13 |
A |
830 |
792 |
60.71 |
|
|
|
14 |
A |
784 |
749 |
2.78 |
|
|
|
15 |
A |
413 |
394 |
6.58 |
|
|
|
16 |
A |
3609 |
3444 |
0.00 |
|
|
|
17 |
A |
3241 |
3093 |
0.19 |
|
|
|
18 |
A |
3154 |
3010 |
26.80 |
|
|
|
19 |
A |
1464 |
1398 |
4.15 |
|
|
|
20 |
A |
1298 |
1239 |
1.23 |
|
|
|
21 |
A |
1211 |
1155 |
0.17 |
|
|
|
22 |
A |
1138 |
1086 |
0.67 |
|
|
|
23 |
A |
1070 |
1021 |
2.10 |
|
|
|
24 |
A |
920 |
878 |
11.16 |
|
|
|
25 |
A |
854 |
815 |
2.90 |
|
|
|
26 |
A |
402 |
384 |
9.51 |
|
|
|
27 |
A |
289 |
276 |
39.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21898.1 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 20899.6 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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.116 |
|
|
|
2 |
H |
0.203 |
|
|
|
3 |
N |
-0.771 |
|
|
|
4 |
C |
-0.441 |
|
|
|
5 |
C |
-0.441 |
|
|
|
6 |
H |
0.326 |
|
|
|
7 |
H |
0.326 |
|
|
|
8 |
H |
0.224 |
|
|
|
9 |
H |
0.224 |
|
|
|
10 |
H |
0.233 |
|
|
|
11 |
H |
0.233 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.070 |
1.405 |
0.000 |
1.407 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.675 |
1.860 |
0.000 |
y |
1.860 |
-25.195 |
0.000 |
z |
0.000 |
0.000 |
-24.656 |
|
Traceless |
| x | y | z |
x |
0.250 |
1.860 |
0.000 |
y |
1.860 |
-0.529 |
0.000 |
z |
0.000 |
0.000 |
0.279 |
|
Polar |
3z2-r2 | 0.558 |
x2-y2 | 0.520 |
xy | 1.860 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
77.054 |
(<r2>)1/2 |
8.778 |