Vibrational Frequencies calculated at B3LYP/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' |
3522 |
3384 |
0.81 |
|
|
|
| 2 |
A' |
3112 |
2990 |
40.33 |
|
|
|
| 3 |
A' |
3063 |
2943 |
56.09 |
|
|
|
| 4 |
A' |
2942 |
2826 |
154.68 |
|
|
|
| 5 |
A' |
1533 |
1473 |
0.70 |
|
|
|
| 6 |
A' |
1510 |
1451 |
8.30 |
|
|
|
| 7 |
A' |
1483 |
1425 |
1.19 |
|
|
|
| 8 |
A' |
1275 |
1225 |
0.17 |
|
|
|
| 9 |
A' |
1195 |
1148 |
6.43 |
|
|
|
| 10 |
A' |
952 |
914 |
1.55 |
|
|
|
| 11 |
A' |
785 |
754 |
123.15 |
|
|
|
| 12 |
A' |
385 |
370 |
6.21 |
|
|
|
| 13 |
A' |
269 |
259 |
2.69 |
|
|
|
| 14 |
A" |
3111 |
2990 |
27.72 |
|
|
|
| 15 |
A" |
3062 |
2942 |
26.27 |
|
|
|
| 16 |
A" |
2935 |
2819 |
47.63 |
|
|
|
| 17 |
A" |
1530 |
1470 |
11.05 |
|
|
|
| 18 |
A" |
1497 |
1439 |
5.15 |
|
|
|
| 19 |
A" |
1485 |
1427 |
7.04 |
|
|
|
| 20 |
A" |
1454 |
1397 |
3.45 |
|
|
|
| 21 |
A" |
1179 |
1133 |
32.76 |
|
|
|
| 22 |
A" |
1106 |
1063 |
0.11 |
|
|
|
| 23 |
A" |
1040 |
999 |
9.81 |
|
|
|
| 24 |
A" |
243 |
234 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20333.4 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 19536.3 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/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.484 |
|
|
|
| 2 |
H |
0.236 |
|
|
|
| 3 |
C |
-0.169 |
|
|
|
| 4 |
C |
-0.169 |
|
|
|
| 5 |
H |
0.077 |
|
|
|
| 6 |
H |
0.077 |
|
|
|
| 7 |
H |
0.111 |
|
|
|
| 8 |
H |
0.111 |
|
|
|
| 9 |
H |
0.105 |
|
|
|
| 10 |
H |
0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.937 |
-0.354 |
0.000 |
1.001 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.632 |
-2.080 |
0.000 |
| y |
-2.080 |
-21.095 |
0.000 |
| z |
0.000 |
0.000 |
-19.521 |
|
| Traceless |
| | x | y | z |
| x |
-0.324 |
-2.080 |
0.000 |
| y |
-2.080 |
-1.019 |
0.000 |
| z |
0.000 |
0.000 |
1.343 |
|
| Polar |
| 3z2-r2 | 2.685 |
| x2-y2 | 0.463 |
| xy | -2.080 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.104 |
-0.149 |
0.000 |
| y |
-0.149 |
4.333 |
0.000 |
| z |
0.000 |
0.000 |
5.158 |
<r2> (average value of r
2) Å
2
| <r2> |
57.295 |
| (<r2>)1/2 |
7.569 |