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 |
3712 |
3532 |
83.92 |
|
|
|
2 |
A |
3204 |
3048 |
0.63 |
|
|
|
3 |
A |
3085 |
2936 |
9.74 |
|
|
|
4 |
A |
1629 |
1550 |
47.89 |
|
|
|
5 |
A |
1520 |
1446 |
0.23 |
|
|
|
6 |
A |
1446 |
1376 |
28.03 |
|
|
|
7 |
A |
1437 |
1367 |
4.30 |
|
|
|
8 |
A |
1397 |
1329 |
2.97 |
|
|
|
9 |
A |
1314 |
1251 |
19.87 |
|
|
|
10 |
A |
1155 |
1099 |
7.48 |
|
|
|
11 |
A |
1111 |
1057 |
5.31 |
|
|
|
12 |
A |
1097 |
1044 |
27.13 |
|
|
|
13 |
A |
1041 |
991 |
1.12 |
|
|
|
14 |
A |
1002 |
954 |
0.49 |
|
|
|
15 |
A |
700 |
666 |
3.19 |
|
|
|
16 |
A |
339 |
323 |
4.23 |
|
|
|
17 |
A |
3157 |
3004 |
6.09 |
|
|
|
18 |
A |
1499 |
1426 |
10.99 |
|
|
|
19 |
A |
1073 |
1021 |
2.85 |
|
|
|
20 |
A |
749 |
713 |
6.04 |
|
|
|
21 |
A |
714 |
679 |
18.67 |
|
|
|
22 |
A |
602 |
573 |
75.25 |
|
|
|
23 |
A |
273 |
260 |
0.06 |
|
|
|
24 |
A |
85 |
81 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16670.6 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 15862.1 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.369 |
|
|
|
2 |
C |
0.535 |
|
|
|
3 |
C |
-0.454 |
|
|
|
4 |
H |
0.169 |
|
|
|
5 |
H |
0.169 |
|
|
|
6 |
H |
0.195 |
|
|
|
7 |
N |
-0.424 |
|
|
|
8 |
N |
-0.048 |
|
|
|
9 |
N |
-0.088 |
|
|
|
10 |
H |
0.315 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.180 |
4.058 |
0.000 |
5.826 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.358 |
-0.376 |
0.000 |
y |
-0.376 |
-36.166 |
0.000 |
z |
0.000 |
0.000 |
-34.093 |
|
Traceless |
| x | y | z |
x |
1.771 |
-0.376 |
0.000 |
y |
-0.376 |
-2.440 |
0.000 |
z |
0.000 |
0.000 |
0.669 |
|
Polar |
3z2-r2 | 1.338 |
x2-y2 | 2.808 |
xy | -0.376 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
127.670 |
(<r2>)1/2 |
11.299 |