Vibrational Frequencies calculated at HF/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3286 |
2975 |
3.11 |
|
|
|
| 2 |
A1 |
3175 |
2875 |
20.80 |
|
|
|
| 3 |
A1 |
1927 |
1745 |
7.29 |
|
|
|
| 4 |
A1 |
1605 |
1453 |
0.26 |
|
|
|
| 5 |
A1 |
1548 |
1402 |
7.95 |
|
|
|
| 6 |
A1 |
1210 |
1096 |
1.89 |
|
|
|
| 7 |
A1 |
976 |
884 |
4.86 |
|
|
|
| 8 |
A1 |
393 |
355 |
0.51 |
|
|
|
| 9 |
A2 |
3237 |
2931 |
0.00 |
|
|
|
| 10 |
A2 |
1613 |
1461 |
0.00 |
|
|
|
| 11 |
A2 |
1210 |
1096 |
0.00 |
|
|
|
| 12 |
A2 |
517 |
468 |
0.00 |
|
|
|
| 13 |
A2 |
34i |
31i |
0.00 |
|
|
|
| 14 |
B1 |
3241 |
2935 |
49.71 |
|
|
|
| 15 |
B1 |
1636 |
1482 |
17.73 |
|
|
|
| 16 |
B1 |
1061 |
961 |
5.35 |
|
|
|
| 17 |
B1 |
212 |
192 |
0.63 |
|
|
|
| 18 |
B2 |
3283 |
2973 |
54.29 |
|
|
|
| 19 |
B2 |
3168 |
2869 |
7.10 |
|
|
|
| 20 |
B2 |
1591 |
1440 |
6.55 |
|
|
|
| 21 |
B2 |
1527 |
1382 |
10.94 |
|
|
|
| 22 |
B2 |
1294 |
1171 |
36.00 |
|
|
|
| 23 |
B2 |
1087 |
985 |
3.04 |
|
|
|
| 24 |
B2 |
681 |
617 |
2.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19721.9 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 17858.1 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 HF/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.140 |
|
|
|
| 2 |
N |
-0.140 |
|
|
|
| 3 |
C |
-0.330 |
|
|
|
| 4 |
C |
-0.330 |
|
|
|
| 5 |
H |
0.165 |
|
|
|
| 6 |
H |
0.165 |
|
|
|
| 7 |
H |
0.152 |
|
|
|
| 8 |
H |
0.152 |
|
|
|
| 9 |
H |
0.152 |
|
|
|
| 10 |
H |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
3.183 |
3.183 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.458 |
0.000 |
0.000 |
| y |
0.000 |
-23.223 |
0.000 |
| z |
0.000 |
0.000 |
-28.751 |
|
| Traceless |
| | x | y | z |
| x |
1.529 |
0.000 |
0.000 |
| y |
0.000 |
3.382 |
0.000 |
| z |
0.000 |
0.000 |
-4.911 |
|
| Polar |
| 3z2-r2 | -9.822 |
| x2-y2 | -1.235 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.064 |
0.000 |
0.000 |
| y |
0.000 |
6.847 |
0.000 |
| z |
0.000 |
0.000 |
4.601 |
<r2> (average value of r
2) Å
2
| <r2> |
78.797 |
| (<r2>)1/2 |
8.877 |