Vibrational Frequencies calculated at LSDA/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 |
3094 |
3044 |
0.01 |
|
|
|
| 2 |
A1 |
2929 |
2882 |
7.15 |
|
|
|
| 3 |
A1 |
1638 |
1612 |
11.47 |
|
|
|
| 4 |
A1 |
1395 |
1372 |
1.59 |
|
|
|
| 5 |
A1 |
1312 |
1291 |
32.81 |
|
|
|
| 6 |
A1 |
1041 |
1024 |
4.65 |
|
|
|
| 7 |
A1 |
917 |
902 |
0.00 |
|
|
|
| 8 |
A1 |
384 |
378 |
1.01 |
|
|
|
| 9 |
A2 |
3014 |
2966 |
0.00 |
|
|
|
| 10 |
A2 |
1391 |
1368 |
0.00 |
|
|
|
| 11 |
A2 |
1036 |
1019 |
0.00 |
|
|
|
| 12 |
A2 |
484 |
476 |
0.00 |
|
|
|
| 13 |
A2 |
136 |
134 |
0.00 |
|
|
|
| 14 |
B1 |
2994 |
2946 |
13.72 |
|
|
|
| 15 |
B1 |
1419 |
1397 |
29.02 |
|
|
|
| 16 |
B1 |
869 |
855 |
0.40 |
|
|
|
| 17 |
B1 |
218 |
214 |
0.15 |
|
|
|
| 18 |
B2 |
3094 |
3045 |
15.40 |
|
|
|
| 19 |
B2 |
2939 |
2892 |
0.23 |
|
|
|
| 20 |
B2 |
1376 |
1354 |
17.14 |
|
|
|
| 21 |
B2 |
1294 |
1273 |
0.67 |
|
|
|
| 22 |
B2 |
1123 |
1105 |
7.70 |
|
|
|
| 23 |
B2 |
975 |
959 |
23.93 |
|
|
|
| 24 |
B2 |
627 |
617 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17847.6 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 17562.0 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 LSDA/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.059 |
|
|
|
| 2 |
N |
-0.059 |
|
|
|
| 3 |
C |
-0.446 |
|
|
|
| 4 |
C |
-0.446 |
|
|
|
| 5 |
H |
0.171 |
|
|
|
| 6 |
H |
0.171 |
|
|
|
| 7 |
H |
0.167 |
|
|
|
| 8 |
H |
0.167 |
|
|
|
| 9 |
H |
0.167 |
|
|
|
| 10 |
H |
0.167 |
|
|
|
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 |
3.115 |
3.115 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.350 |
0.000 |
0.000 |
| y |
0.000 |
-23.330 |
0.000 |
| z |
0.000 |
0.000 |
-28.377 |
|
| Traceless |
| | x | y | z |
| x |
1.504 |
0.000 |
0.000 |
| y |
0.000 |
3.034 |
0.000 |
| z |
0.000 |
0.000 |
-4.537 |
|
| Polar |
| 3z2-r2 | -9.075 |
| x2-y2 | -1.020 |
| 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 |
4.289 |
0.000 |
0.000 |
| y |
0.000 |
7.336 |
0.000 |
| z |
0.000 |
0.000 |
5.150 |
<r2> (average value of r
2) Å
2
| <r2> |
77.633 |
| (<r2>)1/2 |
8.811 |