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 |
A' |
3827 |
3444 |
0.56 |
|
|
|
| 2 |
A' |
3295 |
2966 |
82.80 |
|
|
|
| 3 |
A' |
3246 |
2921 |
110.48 |
|
|
|
| 4 |
A' |
3138 |
2824 |
187.53 |
|
|
|
| 5 |
A' |
1669 |
1502 |
3.57 |
|
|
|
| 6 |
A' |
1649 |
1484 |
17.28 |
|
|
|
| 7 |
A' |
1617 |
1455 |
1.84 |
|
|
|
| 8 |
A' |
1381 |
1243 |
0.11 |
|
|
|
| 9 |
A' |
1284 |
1156 |
7.16 |
|
|
|
| 10 |
A' |
992 |
893 |
10.84 |
|
|
|
| 11 |
A' |
681 |
613 |
184.65 |
|
|
|
| 12 |
A' |
396 |
356 |
23.37 |
|
|
|
| 13 |
A' |
247 |
222 |
4.75 |
|
|
|
| 14 |
A" |
3292 |
2963 |
42.11 |
|
|
|
| 15 |
A" |
3242 |
2917 |
40.42 |
|
|
|
| 16 |
A" |
3130 |
2817 |
68.40 |
|
|
|
| 17 |
A" |
1665 |
1498 |
18.66 |
|
|
|
| 18 |
A" |
1642 |
1478 |
0.35 |
|
|
|
| 19 |
A" |
1632 |
1469 |
13.70 |
|
|
|
| 20 |
A" |
1593 |
1434 |
0.08 |
|
|
|
| 21 |
A" |
1289 |
1160 |
41.52 |
|
|
|
| 22 |
A" |
1208 |
1087 |
0.01 |
|
|
|
| 23 |
A" |
1136 |
1022 |
12.04 |
|
|
|
| 24 |
A" |
217 |
195 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21733.6 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 19558.1 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/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.509 |
|
|
|
| 2 |
H |
0.294 |
|
|
|
| 3 |
C |
-0.413 |
|
|
|
| 4 |
C |
-0.413 |
|
|
|
| 5 |
H |
0.151 |
|
|
|
| 6 |
H |
0.151 |
|
|
|
| 7 |
H |
0.185 |
|
|
|
| 8 |
H |
0.185 |
|
|
|
| 9 |
H |
0.184 |
|
|
|
| 10 |
H |
0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.122 |
-0.408 |
0.000 |
1.194 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.372 |
-2.230 |
0.000 |
| y |
-2.230 |
-20.729 |
0.000 |
| z |
0.000 |
0.000 |
-19.413 |
|
| Traceless |
| | x | y | z |
| x |
-1.301 |
-2.230 |
0.000 |
| y |
-2.230 |
-0.337 |
0.000 |
| z |
0.000 |
0.000 |
1.638 |
|
| Polar |
| 3z2-r2 | 3.277 |
| x2-y2 | -0.643 |
| xy | -2.230 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.624 |
-0.189 |
0.000 |
| y |
-0.189 |
3.923 |
0.000 |
| z |
0.000 |
0.000 |
4.412 |
<r2> (average value of r
2) Å
2
| <r2> |
58.081 |
| (<r2>)1/2 |
7.621 |