Vibrational Frequencies calculated at LSDA/cc-pVTZ
| 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 |
3147 |
3113 |
22.44 |
|
|
|
| 2 |
A1 |
1550 |
1534 |
21.23 |
|
|
|
| 3 |
A1 |
1455 |
1439 |
0.01 |
|
|
|
| 4 |
B1 |
741 |
733 |
141.37 |
|
|
|
| 5 |
B2 |
3137 |
3103 |
3.59 |
|
|
|
| 6 |
B2 |
974 |
963 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5501.9 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 5441.9 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.310 |
|
|
|
| 2 |
N |
-0.018 |
|
|
|
| 3 |
H |
0.164 |
|
|
|
| 4 |
H |
0.164 |
|
|
|
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 |
3.844 |
3.844 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.147 |
0.000 |
0.000 |
| y |
0.000 |
-11.338 |
0.000 |
| z |
0.000 |
0.000 |
-14.090 |
|
| Traceless |
| | x | y | z |
| x |
-0.434 |
0.000 |
0.000 |
| y |
0.000 |
2.281 |
0.000 |
| z |
0.000 |
0.000 |
-1.847 |
|
| Polar |
| 3z2-r2 | -3.694 |
| x2-y2 | -1.809 |
| 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 |
2.127 |
0.000 |
0.000 |
| y |
0.000 |
2.994 |
0.000 |
| z |
0.000 |
0.000 |
4.227 |
<r2> (average value of r
2) Å
2
| <r2> |
17.130 |
| (<r2>)1/2 |
4.139 |