Vibrational Frequencies calculated at BLYP/6-31+G**
| 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' |
3415 |
3397 |
0.17 |
|
|
|
| 2 |
A' |
3030 |
3014 |
37.85 |
|
|
|
| 3 |
A' |
2981 |
2965 |
50.25 |
|
|
|
| 4 |
A' |
2848 |
2833 |
205.36 |
|
|
|
| 5 |
A' |
1481 |
1473 |
2.65 |
|
|
|
| 6 |
A' |
1459 |
1451 |
11.38 |
|
|
|
| 7 |
A' |
1430 |
1423 |
0.81 |
|
|
|
| 8 |
A' |
1229 |
1223 |
0.16 |
|
|
|
| 9 |
A' |
1149 |
1142 |
6.70 |
|
|
|
| 10 |
A' |
904 |
899 |
1.37 |
|
|
|
| 11 |
A' |
748 |
744 |
129.24 |
|
|
|
| 12 |
A' |
375 |
373 |
6.17 |
|
|
|
| 13 |
A' |
262 |
261 |
2.99 |
|
|
|
| 14 |
A" |
3030 |
3014 |
27.63 |
|
|
|
| 15 |
A" |
2981 |
2965 |
28.99 |
|
|
|
| 16 |
A" |
2842 |
2827 |
65.26 |
|
|
|
| 17 |
A" |
1477 |
1469 |
13.20 |
|
|
|
| 18 |
A" |
1450 |
1442 |
4.96 |
|
|
|
| 19 |
A" |
1434 |
1426 |
5.41 |
|
|
|
| 20 |
A" |
1405 |
1398 |
2.45 |
|
|
|
| 21 |
A" |
1117 |
1111 |
29.49 |
|
|
|
| 22 |
A" |
1066 |
1060 |
0.20 |
|
|
|
| 23 |
A" |
1006 |
1001 |
11.26 |
|
|
|
| 24 |
A" |
235 |
233 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19676.4 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 19572.1 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 BLYP/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.341 |
|
|
|
| 2 |
H |
0.271 |
|
|
|
| 3 |
C |
-0.358 |
|
|
|
| 4 |
C |
-0.358 |
|
|
|
| 5 |
H |
0.118 |
|
|
|
| 6 |
H |
0.118 |
|
|
|
| 7 |
H |
0.139 |
|
|
|
| 8 |
H |
0.139 |
|
|
|
| 9 |
H |
0.136 |
|
|
|
| 10 |
H |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.980 |
-0.411 |
0.000 |
1.063 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.577 |
-2.429 |
0.000 |
| y |
-2.429 |
-22.273 |
0.000 |
| z |
0.000 |
0.000 |
-20.261 |
|
| Traceless |
| | x | y | z |
| x |
-0.310 |
-2.429 |
0.000 |
| y |
-2.429 |
-1.354 |
0.000 |
| z |
0.000 |
0.000 |
1.665 |
|
| Polar |
| 3z2-r2 | 3.329 |
| x2-y2 | 0.696 |
| xy | -2.429 |
| 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> |
58.819 |
| (<r2>)1/2 |
7.669 |