Vibrational Frequencies calculated at HF/LANL2DZ
| 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 |
3358 |
3022 |
2.61 |
|
|
|
| 2 |
A1 |
3204 |
2884 |
39.84 |
|
|
|
| 3 |
A1 |
1847 |
1662 |
8.65 |
|
|
|
| 4 |
A1 |
1627 |
1464 |
0.24 |
|
|
|
| 5 |
A1 |
1579 |
1421 |
16.65 |
|
|
|
| 6 |
A1 |
1217 |
1095 |
6.66 |
|
|
|
| 7 |
A1 |
945 |
851 |
4.20 |
|
|
|
| 8 |
A1 |
359 |
324 |
0.53 |
|
|
|
| 9 |
A2 |
3280 |
2951 |
0.00 |
|
|
|
| 10 |
A2 |
1645 |
1481 |
0.00 |
|
|
|
| 11 |
A2 |
1226 |
1104 |
0.00 |
|
|
|
| 12 |
A2 |
512 |
460 |
0.00 |
|
|
|
| 13 |
A2 |
82i |
74i |
0.00 |
|
|
|
| 14 |
B1 |
3282 |
2954 |
87.49 |
|
|
|
| 15 |
B1 |
1663 |
1497 |
38.32 |
|
|
|
| 16 |
B1 |
1089 |
980 |
6.44 |
|
|
|
| 17 |
B1 |
163 |
147 |
0.68 |
|
|
|
| 18 |
B2 |
3355 |
3019 |
57.65 |
|
|
|
| 19 |
B2 |
3200 |
2879 |
11.09 |
|
|
|
| 20 |
B2 |
1615 |
1453 |
17.37 |
|
|
|
| 21 |
B2 |
1560 |
1404 |
8.90 |
|
|
|
| 22 |
B2 |
1286 |
1157 |
27.18 |
|
|
|
| 23 |
B2 |
1044 |
939 |
1.87 |
|
|
|
| 24 |
B2 |
673 |
606 |
2.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19823.6 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 17839.2 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/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.101 |
|
|
|
| 2 |
N |
-0.101 |
|
|
|
| 3 |
C |
-0.516 |
|
|
|
| 4 |
C |
-0.516 |
|
|
|
| 5 |
H |
0.227 |
|
|
|
| 6 |
H |
0.227 |
|
|
|
| 7 |
H |
0.195 |
|
|
|
| 8 |
H |
0.195 |
|
|
|
| 9 |
H |
0.195 |
|
|
|
| 10 |
H |
0.195 |
|
|
|
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 |
4.168 |
4.168 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.801 |
0.000 |
0.000 |
| y |
0.000 |
-23.482 |
0.000 |
| z |
0.000 |
0.000 |
-30.491 |
|
| Traceless |
| | x | y | z |
| x |
2.186 |
0.000 |
0.000 |
| y |
0.000 |
4.164 |
0.000 |
| z |
0.000 |
0.000 |
-6.350 |
|
| Polar |
| 3z2-r2 | -12.699 |
| x2-y2 | -1.318 |
| 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 |
3.690 |
0.000 |
0.000 |
| y |
0.000 |
6.791 |
0.000 |
| z |
0.000 |
0.000 |
4.293 |
<r2> (average value of r
2) Å
2
| <r2> |
81.948 |
| (<r2>)1/2 |
9.052 |