Vibrational Frequencies calculated at B3LYP/STO-3G
| 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' |
3549 |
3167 |
14.21 |
|
|
|
| 2 |
A' |
3467 |
3094 |
1.31 |
|
|
|
| 3 |
A' |
3414 |
3047 |
15.42 |
|
|
|
| 4 |
A' |
3254 |
2904 |
17.32 |
|
|
|
| 5 |
A' |
1684 |
1503 |
1.38 |
|
|
|
| 6 |
A' |
1668 |
1489 |
8.42 |
|
|
|
| 7 |
A' |
1595 |
1424 |
0.24 |
|
|
|
| 8 |
A' |
1358 |
1212 |
7.94 |
|
|
|
| 9 |
A' |
1243 |
1109 |
1.34 |
|
|
|
| 10 |
A' |
1010 |
901 |
5.03 |
|
|
|
| 11 |
A' |
835 |
745 |
50.50 |
|
|
|
| 12 |
A' |
403 |
360 |
3.80 |
|
|
|
| 13 |
A' |
272 |
242 |
2.20 |
|
|
|
| 14 |
A" |
3467 |
3094 |
0.34 |
|
|
|
| 15 |
A" |
3416 |
3048 |
0.08 |
|
|
|
| 16 |
A" |
3255 |
2904 |
13.07 |
|
|
|
| 17 |
A" |
1684 |
1503 |
2.74 |
|
|
|
| 18 |
A" |
1663 |
1484 |
5.90 |
|
|
|
| 19 |
A" |
1595 |
1424 |
0.68 |
|
|
|
| 20 |
A" |
1561 |
1393 |
5.71 |
|
|
|
| 21 |
A" |
1195 |
1067 |
4.21 |
|
|
|
| 22 |
A" |
1134 |
1012 |
1.58 |
|
|
|
| 23 |
A" |
1070 |
955 |
8.08 |
|
|
|
| 24 |
A" |
244 |
218 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22017.2 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 19648.2 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 B3LYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.292 |
|
|
|
| 2 |
H |
0.151 |
|
|
|
| 3 |
C |
-0.150 |
|
|
|
| 4 |
C |
-0.150 |
|
|
|
| 5 |
H |
0.062 |
|
|
|
| 6 |
H |
0.062 |
|
|
|
| 7 |
H |
0.079 |
|
|
|
| 8 |
H |
0.079 |
|
|
|
| 9 |
H |
0.079 |
|
|
|
| 10 |
H |
0.079 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.128 |
-0.862 |
0.000 |
1.420 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.880 |
-1.614 |
0.000 |
| y |
-1.614 |
-20.191 |
0.000 |
| z |
0.000 |
0.000 |
-18.287 |
|
| Traceless |
| | x | y | z |
| x |
0.359 |
-1.614 |
0.000 |
| y |
-1.614 |
-1.608 |
0.000 |
| z |
0.000 |
0.000 |
1.249 |
|
| Polar |
| 3z2-r2 | 2.497 |
| x2-y2 | 1.311 |
| xy | -1.614 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.082 |
-0.301 |
0.000 |
| y |
-0.301 |
2.146 |
0.000 |
| z |
0.000 |
0.000 |
2.827 |
<r2> (average value of r
2) Å
2
| <r2> |
58.071 |
| (<r2>)1/2 |
7.620 |