Vibrational Frequencies calculated at HF/CEP-31G*
| 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 |
3800 |
3412 |
0.74 |
|
|
|
| 2 |
A |
3293 |
2957 |
8.21 |
|
|
|
| 3 |
A |
3257 |
2925 |
13.74 |
|
|
|
| 4 |
A |
3196 |
2870 |
156.20 |
|
|
|
| 5 |
A |
1699 |
1526 |
2.22 |
|
|
|
| 6 |
A |
1650 |
1481 |
0.28 |
|
|
|
| 7 |
A |
1622 |
1457 |
1.11 |
|
|
|
| 8 |
A |
1581 |
1420 |
1.80 |
|
|
|
| 9 |
A |
1387 |
1245 |
18.31 |
|
|
|
| 10 |
A |
1269 |
1140 |
0.09 |
|
|
|
| 11 |
A |
1234 |
1108 |
3.01 |
|
|
|
| 12 |
A |
991 |
890 |
16.83 |
|
|
|
| 13 |
A |
845 |
759 |
182.21 |
|
|
|
| 14 |
A |
355 |
319 |
9.27 |
|
|
|
| 15 |
A |
330 |
296 |
0.01 |
|
|
|
| 16 |
A |
188 |
169 |
1.02 |
|
|
|
| 17 |
B |
3815 |
3426 |
2.30 |
|
|
|
| 18 |
B |
3292 |
2957 |
133.51 |
|
|
|
| 19 |
B |
3257 |
2925 |
154.25 |
|
|
|
| 20 |
B |
3180 |
2856 |
13.97 |
|
|
|
| 21 |
B |
1646 |
1478 |
9.60 |
|
|
|
| 22 |
B |
1619 |
1454 |
12.94 |
|
|
|
| 23 |
B |
1595 |
1432 |
0.81 |
|
|
|
| 24 |
B |
1563 |
1404 |
2.05 |
|
|
|
| 25 |
B |
1283 |
1153 |
3.11 |
|
|
|
| 26 |
B |
1228 |
1103 |
26.06 |
|
|
|
| 27 |
B |
1110 |
997 |
0.25 |
|
|
|
| 28 |
B |
835 |
750 |
36.10 |
|
|
|
| 29 |
B |
540 |
485 |
3.22 |
|
|
|
| 30 |
B |
243 |
218 |
1.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25952.5 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 23305.3 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/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.333 |
|
|
|
| 2 |
N |
-0.333 |
|
|
|
| 3 |
C |
-0.345 |
|
|
|
| 4 |
C |
-0.345 |
|
|
|
| 5 |
H |
0.284 |
|
|
|
| 6 |
H |
0.284 |
|
|
|
| 7 |
H |
0.159 |
|
|
|
| 8 |
H |
0.111 |
|
|
|
| 9 |
H |
0.124 |
|
|
|
| 10 |
H |
0.159 |
|
|
|
| 11 |
H |
0.111 |
|
|
|
| 12 |
H |
0.124 |
|
|
|
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 |
1.899 |
1.899 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.538 |
-1.921 |
0.000 |
| y |
-1.921 |
-25.852 |
0.000 |
| z |
0.000 |
0.000 |
-29.819 |
|
| Traceless |
| | x | y | z |
| x |
4.298 |
-1.921 |
0.000 |
| y |
-1.921 |
0.826 |
0.000 |
| z |
0.000 |
0.000 |
-5.124 |
|
| Polar |
| 3z2-r2 | -10.248 |
| x2-y2 | 2.315 |
| xy | -1.921 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.689 |
-0.166 |
0.000 |
| y |
-0.166 |
5.768 |
0.000 |
| z |
0.000 |
0.000 |
4.633 |
<r2> (average value of r
2) Å
2
| <r2> |
78.173 |
| (<r2>)1/2 |
8.842 |