Vibrational Frequencies calculated at PBEPBE/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' |
3437 |
3390 |
1.10 |
|
|
|
| 2 |
A' |
3055 |
3014 |
33.69 |
|
|
|
| 3 |
A' |
2998 |
2957 |
52.15 |
|
|
|
| 4 |
A' |
2865 |
2826 |
159.13 |
|
|
|
| 5 |
A' |
1484 |
1464 |
0.86 |
|
|
|
| 6 |
A' |
1459 |
1439 |
9.47 |
|
|
|
| 7 |
A' |
1431 |
1411 |
1.44 |
|
|
|
| 8 |
A' |
1236 |
1219 |
0.24 |
|
|
|
| 9 |
A' |
1154 |
1138 |
4.15 |
|
|
|
| 10 |
A' |
941 |
928 |
1.29 |
|
|
|
| 11 |
A' |
770 |
759 |
122.06 |
|
|
|
| 12 |
A' |
375 |
369 |
5.92 |
|
|
|
| 13 |
A' |
268 |
264 |
2.58 |
|
|
|
| 14 |
A" |
3055 |
3013 |
24.47 |
|
|
|
| 15 |
A" |
2999 |
2958 |
24.23 |
|
|
|
| 16 |
A" |
2858 |
2819 |
55.12 |
|
|
|
| 17 |
A" |
1481 |
1460 |
11.01 |
|
|
|
| 18 |
A" |
1446 |
1426 |
6.34 |
|
|
|
| 19 |
A" |
1433 |
1413 |
6.38 |
|
|
|
| 20 |
A" |
1401 |
1382 |
2.32 |
|
|
|
| 21 |
A" |
1157 |
1141 |
29.90 |
|
|
|
| 22 |
A" |
1072 |
1058 |
0.82 |
|
|
|
| 23 |
A" |
1006 |
993 |
9.56 |
|
|
|
| 24 |
A" |
248 |
244 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19813.8 cm
-1
Scaled (by 0.9863) 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 PBEPBE/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.462 |
|
|
|
| 2 |
H |
0.243 |
|
|
|
| 3 |
C |
-0.230 |
|
|
|
| 4 |
C |
-0.230 |
|
|
|
| 5 |
H |
0.091 |
|
|
|
| 6 |
H |
0.091 |
|
|
|
| 7 |
H |
0.127 |
|
|
|
| 8 |
H |
0.127 |
|
|
|
| 9 |
H |
0.121 |
|
|
|
| 10 |
H |
0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.920 |
-0.320 |
0.000 |
0.975 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.621 |
-2.108 |
0.000 |
| y |
-2.108 |
-21.145 |
0.000 |
| z |
0.000 |
0.000 |
-19.536 |
|
| Traceless |
| | x | y | z |
| x |
-0.280 |
-2.108 |
0.000 |
| y |
-2.108 |
-1.066 |
0.000 |
| z |
0.000 |
0.000 |
1.347 |
|
| Polar |
| 3z2-r2 | 2.693 |
| x2-y2 | 0.524 |
| xy | -2.108 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.220 |
-0.130 |
0.000 |
| y |
-0.130 |
4.474 |
0.000 |
| z |
0.000 |
0.000 |
5.364 |
<r2> (average value of r
2) Å
2
| <r2> |
57.454 |
| (<r2>)1/2 |
7.580 |