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' |
3556 |
3372 |
0.42 |
|
|
|
| 2 |
A' |
3153 |
2990 |
37.44 |
|
|
|
| 3 |
A' |
3100 |
2940 |
54.84 |
|
|
|
| 4 |
A' |
2978 |
2824 |
148.94 |
|
|
|
| 5 |
A' |
1553 |
1473 |
1.45 |
|
|
|
| 6 |
A' |
1530 |
1451 |
11.23 |
|
|
|
| 7 |
A' |
1500 |
1423 |
1.58 |
|
|
|
| 8 |
A' |
1291 |
1225 |
0.20 |
|
|
|
| 9 |
A' |
1208 |
1146 |
6.70 |
|
|
|
| 10 |
A' |
977 |
927 |
3.40 |
|
|
|
| 11 |
A' |
804 |
762 |
129.47 |
|
|
|
| 12 |
A' |
387 |
367 |
6.53 |
|
|
|
| 13 |
A' |
274 |
260 |
2.93 |
|
|
|
| 14 |
A" |
3153 |
2990 |
25.27 |
|
|
|
| 15 |
A" |
3101 |
2941 |
25.32 |
|
|
|
| 16 |
A" |
2972 |
2818 |
48.86 |
|
|
|
| 17 |
A" |
1551 |
1471 |
13.43 |
|
|
|
| 18 |
A" |
1519 |
1440 |
4.46 |
|
|
|
| 19 |
A" |
1507 |
1429 |
8.16 |
|
|
|
| 20 |
A" |
1469 |
1393 |
1.18 |
|
|
|
| 21 |
A" |
1215 |
1153 |
31.95 |
|
|
|
| 22 |
A" |
1120 |
1063 |
0.61 |
|
|
|
| 23 |
A" |
1051 |
997 |
9.50 |
|
|
|
| 24 |
A" |
246 |
233 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20607.9 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 19542.4 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 |
-0.558 |
|
|
|
| 2 |
H |
0.318 |
|
|
|
| 3 |
C |
-0.371 |
|
|
|
| 4 |
C |
-0.371 |
|
|
|
| 5 |
H |
0.140 |
|
|
|
| 6 |
H |
0.140 |
|
|
|
| 7 |
H |
0.176 |
|
|
|
| 8 |
H |
0.176 |
|
|
|
| 9 |
H |
0.174 |
|
|
|
| 10 |
H |
0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.988 |
-0.377 |
0.000 |
1.057 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.489 |
-2.163 |
0.000 |
| y |
-2.163 |
-20.969 |
0.000 |
| z |
0.000 |
0.000 |
-19.368 |
|
| Traceless |
| | x | y | z |
| x |
-0.321 |
-2.163 |
0.000 |
| y |
-2.163 |
-1.041 |
0.000 |
| z |
0.000 |
0.000 |
1.361 |
|
| Polar |
| 3z2-r2 | 2.723 |
| x2-y2 | 0.480 |
| xy | -2.163 |
| 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> |
56.719 |
| (<r2>)1/2 |
7.531 |