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' |
3566 |
3403 |
0.76 |
|
|
|
| 2 |
A' |
3129 |
2987 |
45.85 |
|
|
|
| 3 |
A' |
3080 |
2939 |
61.14 |
|
|
|
| 4 |
A' |
2956 |
2821 |
176.70 |
|
|
|
| 5 |
A' |
1540 |
1470 |
3.38 |
|
|
|
| 6 |
A' |
1517 |
1448 |
14.58 |
|
|
|
| 7 |
A' |
1488 |
1420 |
1.99 |
|
|
|
| 8 |
A' |
1286 |
1227 |
0.20 |
|
|
|
| 9 |
A' |
1201 |
1147 |
7.98 |
|
|
|
| 10 |
A' |
969 |
925 |
4.56 |
|
|
|
| 11 |
A' |
798 |
762 |
128.97 |
|
|
|
| 12 |
A' |
387 |
369 |
6.31 |
|
|
|
| 13 |
A' |
273 |
260 |
3.10 |
|
|
|
| 14 |
A" |
3129 |
2986 |
29.36 |
|
|
|
| 15 |
A" |
3080 |
2939 |
29.39 |
|
|
|
| 16 |
A" |
2950 |
2815 |
53.70 |
|
|
|
| 17 |
A" |
1545 |
1475 |
15.23 |
|
|
|
| 18 |
A" |
1510 |
1441 |
3.73 |
|
|
|
| 19 |
A" |
1497 |
1429 |
7.95 |
|
|
|
| 20 |
A" |
1459 |
1392 |
0.40 |
|
|
|
| 21 |
A" |
1207 |
1152 |
30.92 |
|
|
|
| 22 |
A" |
1115 |
1064 |
0.42 |
|
|
|
| 23 |
A" |
1049 |
1001 |
8.94 |
|
|
|
| 24 |
A" |
242 |
231 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20485.2 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 19551.0 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 mPW1PW91/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.518 |
|
|
|
| 2 |
H |
0.308 |
|
|
|
| 3 |
C |
-0.527 |
|
|
|
| 4 |
C |
-0.527 |
|
|
|
| 5 |
H |
0.188 |
|
|
|
| 6 |
H |
0.188 |
|
|
|
| 7 |
H |
0.225 |
|
|
|
| 8 |
H |
0.225 |
|
|
|
| 9 |
H |
0.221 |
|
|
|
| 10 |
H |
0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.990 |
-0.350 |
0.000 |
1.050 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.753 |
-2.194 |
0.000 |
| y |
-2.194 |
-21.267 |
0.000 |
| z |
0.000 |
0.000 |
-19.687 |
|
| Traceless |
| | x | y | z |
| x |
-0.276 |
-2.194 |
0.000 |
| y |
-2.194 |
-1.047 |
0.000 |
| z |
0.000 |
0.000 |
1.323 |
|
| Polar |
| 3z2-r2 | 2.646 |
| x2-y2 | 0.514 |
| xy | -2.194 |
| 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> |
56.851 |
| (<r2>)1/2 |
7.540 |