Vibrational Frequencies calculated at PBE1PBE/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' |
3620 |
3460 |
12.08 |
105.32 |
0.56 |
0.72 |
2 |
A' |
3414 |
3263 |
28.07 |
345.18 |
0.29 |
0.45 |
3 |
A' |
2873 |
2746 |
153.30 |
142.85 |
0.48 |
0.65 |
4 |
A' |
1766 |
1689 |
10.22 |
35.21 |
0.41 |
0.58 |
5 |
A' |
1457 |
1392 |
29.26 |
10.23 |
0.69 |
0.82 |
6 |
A' |
1390 |
1329 |
22.51 |
3.37 |
0.41 |
0.58 |
7 |
A' |
1094 |
1046 |
31.32 |
15.69 |
0.59 |
0.74 |
8 |
A" |
1157 |
1106 |
14.54 |
1.13 |
0.75 |
0.86 |
9 |
A" |
946 |
905 |
286.13 |
1.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8858.7 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 8468.1 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 PBE1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.050 |
|
|
|
2 |
N |
-0.725 |
|
|
|
3 |
H |
0.089 |
|
|
|
4 |
H |
0.324 |
|
|
|
5 |
H |
0.362 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.331 |
-3.240 |
0.000 |
3.503 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.799 |
-2.309 |
0.000 |
y |
-2.309 |
-13.318 |
0.000 |
z |
0.000 |
0.000 |
-13.490 |
|
Traceless |
| x | y | z |
x |
1.605 |
-2.309 |
0.000 |
y |
-2.309 |
-0.673 |
0.000 |
z |
0.000 |
0.000 |
-0.931 |
|
Polar |
3z2-r2 | -1.863 |
x2-y2 | 1.519 |
xy | -2.309 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.703 |
-0.234 |
0.000 |
y |
-0.234 |
3.752 |
0.000 |
z |
0.000 |
0.000 |
1.338 |
<r2> (average value of r
2) Å
2
<r2> |
19.956 |
(<r2>)1/2 |
4.467 |