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 |
A' |
3626 |
3432 |
11.89 |
103.52 |
0.57 |
0.72 |
2 |
A' |
3423 |
3240 |
26.34 |
337.99 |
0.29 |
0.45 |
3 |
A' |
2879 |
2725 |
155.87 |
143.89 |
0.48 |
0.65 |
4 |
A' |
1771 |
1676 |
10.66 |
34.33 |
0.41 |
0.58 |
5 |
A' |
1457 |
1379 |
31.54 |
10.60 |
0.70 |
0.83 |
6 |
A' |
1392 |
1317 |
21.33 |
3.21 |
0.34 |
0.51 |
7 |
A' |
1097 |
1038 |
30.67 |
15.06 |
0.59 |
0.75 |
8 |
A" |
1159 |
1097 |
14.53 |
1.12 |
0.75 |
0.86 |
9 |
A" |
946 |
895 |
287.01 |
1.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8873.9 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 8400.0 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 |
-0.049 |
|
|
|
2 |
N |
-0.723 |
|
|
|
3 |
H |
0.088 |
|
|
|
4 |
H |
0.324 |
|
|
|
5 |
H |
0.361 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.338 |
-3.230 |
0.000 |
3.496 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.769 |
-2.304 |
0.000 |
y |
-2.304 |
-13.281 |
0.000 |
z |
0.000 |
0.000 |
-13.456 |
|
Traceless |
| x | y | z |
x |
1.600 |
-2.304 |
0.000 |
y |
-2.304 |
-0.669 |
0.000 |
z |
0.000 |
0.000 |
-0.931 |
|
Polar |
3z2-r2 | -1.861 |
x2-y2 | 1.512 |
xy | -2.304 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.686 |
-0.241 |
0.000 |
y |
-0.241 |
3.728 |
0.000 |
z |
0.000 |
0.000 |
1.338 |
<r2> (average value of r
2) Å
2
<r2> |
19.925 |
(<r2>)1/2 |
4.464 |