Vibrational Frequencies calculated at LSDA/3-21G*
| 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 |
3112 |
3056 |
0.35 |
|
|
|
| 2 |
A1 |
2944 |
2891 |
4.42 |
|
|
|
| 3 |
A1 |
1473 |
1447 |
0.00 |
|
|
|
| 4 |
A1 |
1440 |
1414 |
0.07 |
|
|
|
| 5 |
A1 |
1339 |
1315 |
57.85 |
|
|
|
| 6 |
A1 |
1040 |
1022 |
12.12 |
|
|
|
| 7 |
A1 |
807 |
793 |
3.27 |
|
|
|
| 8 |
A1 |
378 |
371 |
0.99 |
|
|
|
| 9 |
A2 |
3023 |
2968 |
0.00 |
|
|
|
| 10 |
A2 |
1466 |
1440 |
0.00 |
|
|
|
| 11 |
A2 |
1042 |
1024 |
0.00 |
|
|
|
| 12 |
A2 |
462 |
454 |
0.00 |
|
|
|
| 13 |
A2 |
135 |
133 |
0.00 |
|
|
|
| 14 |
B1 |
3008 |
2954 |
16.54 |
|
|
|
| 15 |
B1 |
1492 |
1465 |
48.22 |
|
|
|
| 16 |
B1 |
885 |
869 |
0.46 |
|
|
|
| 17 |
B1 |
187 |
183 |
0.33 |
|
|
|
| 18 |
B2 |
3111 |
3055 |
12.27 |
|
|
|
| 19 |
B2 |
2950 |
2897 |
0.04 |
|
|
|
| 20 |
B2 |
1444 |
1418 |
26.48 |
|
|
|
| 21 |
B2 |
1338 |
1314 |
0.02 |
|
|
|
| 22 |
B2 |
1122 |
1102 |
1.63 |
|
|
|
| 23 |
B2 |
816 |
802 |
31.38 |
|
|
|
| 24 |
B2 |
602 |
591 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17808.1 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 17487.6 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/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.162 |
|
|
|
| 2 |
N |
-0.162 |
|
|
|
| 3 |
C |
-0.564 |
|
|
|
| 4 |
C |
-0.564 |
|
|
|
| 5 |
H |
0.256 |
|
|
|
| 6 |
H |
0.256 |
|
|
|
| 7 |
H |
0.235 |
|
|
|
| 8 |
H |
0.235 |
|
|
|
| 9 |
H |
0.235 |
|
|
|
| 10 |
H |
0.235 |
|
|
|
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 |
-3.585 |
3.585 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.518 |
0.000 |
0.000 |
| y |
0.000 |
-23.372 |
0.000 |
| z |
0.000 |
0.000 |
-28.803 |
|
| Traceless |
| | x | y | z |
| x |
1.569 |
0.000 |
0.000 |
| y |
0.000 |
3.288 |
0.000 |
| z |
0.000 |
0.000 |
-4.858 |
|
| Polar |
| 3z2-r2 | -9.716 |
| x2-y2 | -1.146 |
| 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 |
3.632 |
0.000 |
0.000 |
| y |
0.000 |
6.803 |
0.000 |
| z |
0.000 |
0.000 |
4.374 |
<r2> (average value of r
2) Å
2
| <r2> |
80.068 |
| (<r2>)1/2 |
8.948 |