Vibrational Frequencies calculated at mPW1PW91/6-311G*
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 |
3711 |
3542 |
67.73 |
|
|
|
2 |
A |
3183 |
3037 |
2.35 |
|
|
|
3 |
A |
3074 |
2933 |
13.15 |
|
|
|
4 |
A |
1631 |
1556 |
51.10 |
|
|
|
5 |
A |
1524 |
1454 |
0.18 |
|
|
|
6 |
A |
1446 |
1380 |
12.37 |
|
|
|
7 |
A |
1440 |
1375 |
23.70 |
|
|
|
8 |
A |
1399 |
1336 |
3.13 |
|
|
|
9 |
A |
1317 |
1257 |
20.60 |
|
|
|
10 |
A |
1144 |
1092 |
7.79 |
|
|
|
11 |
A |
1113 |
1062 |
1.11 |
|
|
|
12 |
A |
1098 |
1048 |
30.34 |
|
|
|
13 |
A |
1039 |
992 |
0.22 |
|
|
|
14 |
A |
1005 |
959 |
0.57 |
|
|
|
15 |
A |
700 |
668 |
3.11 |
|
|
|
16 |
A |
340 |
324 |
4.32 |
|
|
|
17 |
A |
3136 |
2993 |
10.31 |
|
|
|
18 |
A |
1506 |
1437 |
11.93 |
|
|
|
19 |
A |
1080 |
1031 |
2.28 |
|
|
|
20 |
A |
752 |
718 |
6.75 |
|
|
|
21 |
A |
722 |
689 |
24.70 |
|
|
|
22 |
A |
626 |
598 |
71.39 |
|
|
|
23 |
A |
274 |
262 |
0.04 |
|
|
|
24 |
A |
89 |
85 |
0.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16673.0 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15912.7 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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.282 |
|
|
|
2 |
C |
0.454 |
|
|
|
3 |
C |
-0.716 |
|
|
|
4 |
H |
0.253 |
|
|
|
5 |
H |
0.253 |
|
|
|
6 |
H |
0.277 |
|
|
|
7 |
N |
-0.509 |
|
|
|
8 |
N |
-0.015 |
|
|
|
9 |
N |
-0.097 |
|
|
|
10 |
H |
0.382 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.239 |
4.022 |
0.000 |
5.843 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.791 |
-0.418 |
0.000 |
y |
-0.418 |
-36.705 |
0.000 |
z |
0.000 |
0.000 |
-34.291 |
|
Traceless |
| x | y | z |
x |
1.707 |
-0.418 |
0.000 |
y |
-0.418 |
-2.664 |
0.000 |
z |
0.000 |
0.000 |
0.957 |
|
Polar |
3z2-r2 | 1.914 |
x2-y2 | 2.914 |
xy | -0.418 |
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> |
127.586 |
(<r2>)1/2 |
11.295 |