Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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 |
3712 |
3544 |
14.27 |
|
|
|
2 |
A |
3605 |
3442 |
11.39 |
|
|
|
3 |
A |
3284 |
3135 |
9.59 |
|
|
|
4 |
A |
3192 |
3047 |
4.83 |
|
|
|
5 |
A |
3182 |
3038 |
12.16 |
|
|
|
6 |
A |
1748 |
1669 |
139.33 |
|
|
|
7 |
A |
1657 |
1582 |
24.75 |
|
|
|
8 |
A |
1455 |
1389 |
1.23 |
|
|
|
9 |
A |
1345 |
1284 |
9.67 |
|
|
|
10 |
A |
1302 |
1243 |
30.50 |
|
|
|
11 |
A |
1090 |
1041 |
11.88 |
|
|
|
12 |
A |
1021 |
975 |
17.87 |
|
|
|
13 |
A |
965 |
921 |
1.46 |
|
|
|
14 |
A |
826 |
788 |
60.11 |
|
|
|
15 |
A |
729 |
696 |
28.51 |
|
|
|
16 |
A |
611 |
583 |
246.59 |
|
|
|
17 |
A |
469 |
448 |
3.64 |
|
|
|
18 |
A |
362 |
345 |
48.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15276.9 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 14584.9 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.430 |
|
|
|
2 |
C |
0.068 |
|
|
|
3 |
N |
-0.554 |
|
|
|
4 |
H |
0.116 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
H |
0.128 |
|
|
|
7 |
H |
0.268 |
|
|
|
8 |
H |
0.269 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.239 |
-0.039 |
0.971 |
1.575 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.940 |
0.229 |
-1.999 |
y |
0.229 |
-16.015 |
-0.125 |
z |
-1.999 |
-0.125 |
-21.588 |
|
Traceless |
| x | y | z |
x |
1.861 |
0.229 |
-1.999 |
y |
0.229 |
3.249 |
-0.125 |
z |
-1.999 |
-0.125 |
-5.110 |
|
Polar |
3z2-r2 | -10.220 |
x2-y2 | -0.925 |
xy | 0.229 |
xz | -1.999 |
yz | -0.125 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.407 |
-0.423 |
-0.051 |
y |
-0.423 |
4.353 |
-0.003 |
z |
-0.051 |
-0.003 |
2.378 |
<r2> (average value of r
2) Å
2
<r2> |
49.301 |
(<r2>)1/2 |
7.021 |