Vibrational Frequencies calculated at PBEPBE/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' |
3255 |
3211 |
25.17 |
|
|
|
2 |
A' |
3098 |
3055 |
39.57 |
|
|
|
3 |
A' |
2959 |
2918 |
61.80 |
|
|
|
4 |
A' |
1656 |
1633 |
12.96 |
|
|
|
5 |
A' |
1487 |
1467 |
3.32 |
|
|
|
6 |
A' |
1322 |
1304 |
47.86 |
|
|
|
7 |
A' |
1052 |
1037 |
51.90 |
|
|
|
8 |
A" |
1147 |
1131 |
59.91 |
|
|
|
9 |
A" |
1074 |
1059 |
21.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8524.7 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 8407.0 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 PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.147 |
|
|
|
2 |
N |
-0.413 |
|
|
|
3 |
H |
0.133 |
|
|
|
4 |
H |
0.164 |
|
|
|
5 |
H |
0.264 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.584 |
1.340 |
0.000 |
2.075 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.719 |
2.275 |
0.000 |
y |
2.275 |
-12.689 |
0.000 |
z |
0.000 |
0.000 |
-13.388 |
|
Traceless |
| x | y | z |
x |
1.320 |
2.275 |
0.000 |
y |
2.275 |
-0.136 |
0.000 |
z |
0.000 |
0.000 |
-1.184 |
|
Polar |
3z2-r2 | -2.368 |
x2-y2 | 0.970 |
xy | 2.275 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.617 |
0.277 |
0.000 |
y |
0.277 |
3.843 |
0.000 |
z |
0.000 |
0.000 |
1.055 |
<r2> (average value of r
2) Å
2
<r2> |
20.003 |
(<r2>)1/2 |
4.472 |