Vibrational Frequencies calculated at LSDA/STO-3G
| 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 |
3463 |
3101 |
1.18 |
|
|
|
| 2 |
A1 |
3254 |
2914 |
2.09 |
|
|
|
| 3 |
A1 |
1586 |
1420 |
0.87 |
|
|
|
| 4 |
A1 |
1526 |
1367 |
3.75 |
|
|
|
| 5 |
A1 |
1432 |
1282 |
29.68 |
|
|
|
| 6 |
A1 |
1095 |
981 |
7.99 |
|
|
|
| 7 |
A1 |
898 |
804 |
2.78 |
|
|
|
| 8 |
A1 |
372 |
333 |
0.24 |
|
|
|
| 9 |
A2 |
3429 |
3070 |
0.00 |
|
|
|
| 10 |
A2 |
1596 |
1429 |
0.00 |
|
|
|
| 11 |
A2 |
1083 |
969 |
0.00 |
|
|
|
| 12 |
A2 |
444 |
398 |
0.00 |
|
|
|
| 13 |
A2 |
131 |
118 |
0.00 |
|
|
|
| 14 |
B1 |
3419 |
3062 |
0.42 |
|
|
|
| 15 |
B1 |
1613 |
1444 |
26.21 |
|
|
|
| 16 |
B1 |
946 |
847 |
0.00 |
|
|
|
| 17 |
B1 |
212 |
190 |
0.01 |
|
|
|
| 18 |
B2 |
3464 |
3102 |
0.57 |
|
|
|
| 19 |
B2 |
3257 |
2917 |
6.12 |
|
|
|
| 20 |
B2 |
1581 |
1416 |
11.72 |
|
|
|
| 21 |
B2 |
1438 |
1288 |
0.73 |
|
|
|
| 22 |
B2 |
1177 |
1054 |
4.23 |
|
|
|
| 23 |
B2 |
952 |
852 |
18.25 |
|
|
|
| 24 |
B2 |
610 |
546 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19488.1 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 17451.6 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.097 |
|
|
|
| 2 |
N |
-0.097 |
|
|
|
| 3 |
C |
-0.236 |
|
|
|
| 4 |
C |
-0.236 |
|
|
|
| 5 |
H |
0.115 |
|
|
|
| 6 |
H |
0.115 |
|
|
|
| 7 |
H |
0.109 |
|
|
|
| 8 |
H |
0.109 |
|
|
|
| 9 |
H |
0.109 |
|
|
|
| 10 |
H |
0.109 |
|
|
|
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 |
-3.144 |
3.144 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.452 |
0.000 |
0.000 |
| y |
0.000 |
-22.382 |
0.000 |
| z |
0.000 |
0.000 |
-26.291 |
|
| Traceless |
| | x | y | z |
| x |
1.884 |
0.000 |
0.000 |
| y |
0.000 |
1.989 |
0.000 |
| z |
0.000 |
0.000 |
-3.874 |
|
| Polar |
| 3z2-r2 | -7.747 |
| x2-y2 | -0.070 |
| 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 |
1.940 |
0.000 |
0.000 |
| y |
0.000 |
4.318 |
0.000 |
| z |
0.000 |
0.000 |
2.441 |
<r2> (average value of r
2) Å
2
| <r2> |
80.902 |
| (<r2>)1/2 |
8.995 |