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' |
3540 |
3357 |
1.75 |
|
|
|
2 |
A' |
3101 |
2941 |
10.37 |
|
|
|
3 |
A' |
2386 |
2263 |
3.02 |
|
|
|
4 |
A' |
1718 |
1629 |
27.90 |
|
|
|
5 |
A' |
1496 |
1418 |
8.45 |
|
|
|
6 |
A' |
1386 |
1314 |
9.42 |
|
|
|
7 |
A' |
1145 |
1085 |
13.50 |
|
|
|
8 |
A' |
951 |
902 |
150.15 |
|
|
|
9 |
A' |
867 |
822 |
76.02 |
|
|
|
10 |
A' |
580 |
550 |
10.58 |
|
|
|
11 |
A' |
216 |
205 |
12.40 |
|
|
|
12 |
A" |
3630 |
3442 |
5.00 |
|
|
|
13 |
A" |
3147 |
2985 |
3.80 |
|
|
|
14 |
A" |
1410 |
1337 |
0.03 |
|
|
|
15 |
A" |
1215 |
1152 |
0.07 |
|
|
|
16 |
A" |
906 |
860 |
0.02 |
|
|
|
17 |
A" |
411 |
389 |
16.86 |
|
|
|
18 |
A" |
282 |
267 |
56.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14193.6 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 13459.8 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 |
N |
-0.729 |
|
|
|
2 |
C |
-0.279 |
|
|
|
3 |
C |
0.345 |
|
|
|
4 |
N |
-0.479 |
|
|
|
5 |
H |
0.338 |
|
|
|
6 |
H |
0.338 |
|
|
|
7 |
H |
0.233 |
|
|
|
8 |
H |
0.233 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.565 |
1.894 |
0.000 |
2.457 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.865 |
7.014 |
0.000 |
y |
7.014 |
-29.322 |
0.000 |
z |
0.000 |
0.000 |
-21.272 |
|
Traceless |
| x | y | z |
x |
-0.568 |
7.014 |
0.000 |
y |
7.014 |
-5.754 |
0.000 |
z |
0.000 |
0.000 |
6.321 |
|
Polar |
3z2-r2 | 12.643 |
x2-y2 | 3.457 |
xy | 7.014 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.632 |
-0.976 |
0.000 |
y |
-0.976 |
5.078 |
0.000 |
z |
0.000 |
0.000 |
3.505 |
<r2> (average value of r
2) Å
2
<r2> |
82.477 |
(<r2>)1/2 |
9.082 |