Vibrational Frequencies calculated at HF/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 |
3230 |
2916 |
61.67 |
|
|
|
| 2 |
A1 |
3118 |
2814 |
162.44 |
|
|
|
| 3 |
A1 |
1685 |
1521 |
23.38 |
|
|
|
| 4 |
A1 |
1642 |
1482 |
0.16 |
|
|
|
| 5 |
A1 |
1324 |
1195 |
11.38 |
|
|
|
| 6 |
A1 |
838 |
756 |
16.65 |
|
|
|
| 7 |
A1 |
339 |
306 |
20.00 |
|
|
|
| 8 |
A2 |
3257 |
2940 |
0.00 |
|
|
|
| 9 |
A2 |
1676 |
1513 |
0.00 |
|
|
|
| 10 |
A2 |
1171 |
1057 |
0.00 |
|
|
|
| 11 |
A2 |
278 |
251 |
0.00 |
|
|
|
| 12 |
E |
3266 |
2948 |
56.11 |
|
|
|
| 12 |
E |
3266 |
2948 |
56.11 |
|
|
|
| 13 |
E |
3222 |
2908 |
30.04 |
|
|
|
| 13 |
E |
3222 |
2908 |
30.04 |
|
|
|
| 14 |
E |
3107 |
2804 |
31.22 |
|
|
|
| 14 |
E |
3107 |
2804 |
31.22 |
|
|
|
| 15 |
E |
1694 |
1529 |
5.21 |
|
|
|
| 15 |
E |
1694 |
1529 |
5.21 |
|
|
|
| 16 |
E |
1665 |
1503 |
10.72 |
|
|
|
| 16 |
E |
1665 |
1503 |
10.72 |
|
|
|
| 17 |
E |
1602 |
1446 |
0.23 |
|
|
|
| 17 |
E |
1602 |
1446 |
0.23 |
|
|
|
| 18 |
E |
1416 |
1278 |
7.45 |
|
|
|
| 18 |
E |
1416 |
1278 |
7.45 |
|
|
|
| 19 |
E |
1234 |
1114 |
11.24 |
|
|
|
| 19 |
E |
1234 |
1114 |
11.24 |
|
|
|
| 20 |
E |
1125 |
1015 |
31.11 |
|
|
|
| 20 |
E |
1125 |
1015 |
31.11 |
|
|
|
| 21 |
E |
448 |
405 |
0.28 |
|
|
|
| 21 |
E |
448 |
405 |
0.28 |
|
|
|
| 22 |
E |
270 |
243 |
0.90 |
|
|
|
| 22 |
E |
270 |
243 |
0.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28327.5 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 25568.4 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/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.682 |
-0.475 |
|
|
| 2 |
C |
-0.347 |
-0.068 |
|
|
| 3 |
C |
-0.347 |
-0.048 |
|
|
| 4 |
C |
-0.347 |
-0.048 |
|
|
| 5 |
H |
0.165 |
0.063 |
|
|
| 6 |
H |
0.165 |
0.058 |
|
|
| 7 |
H |
0.165 |
0.058 |
|
|
| 8 |
H |
0.205 |
0.080 |
|
|
| 9 |
H |
0.205 |
0.080 |
|
|
| 10 |
H |
0.205 |
0.075 |
|
|
| 11 |
H |
0.205 |
0.074 |
|
|
| 12 |
H |
0.205 |
0.074 |
|
|
| 13 |
H |
0.205 |
0.075 |
|
|
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 |
-0.885 |
0.885 |
| CHELPG |
0.000 |
0.004 |
-0.941 |
0.941 |
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-25.844 |
0.000 |
0.000 |
| y |
0.000 |
-25.844 |
0.000 |
| z |
0.000 |
0.000 |
-29.894 |
|
| Traceless |
| | x | y | z |
| x |
2.025 |
0.000 |
0.000 |
| y |
0.000 |
2.025 |
0.000 |
| z |
0.000 |
0.000 |
-4.050 |
|
| Polar |
| 3z2-r2 | -8.099 |
| x2-y2 | 0.000 |
| 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 |
5.669 |
0.000 |
0.000 |
| y |
0.000 |
5.669 |
0.000 |
| z |
0.000 |
0.000 |
4.740 |
<r2> (average value of r
2) Å
2
| <r2> |
91.663 |
| (<r2>)1/2 |
9.574 |