Vibrational Frequencies calculated at LSDA/6-31G*
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 |
3225 |
3165 |
2.40 |
|
|
|
2 |
A |
3124 |
3066 |
0.39 |
|
|
|
3 |
A |
3093 |
3035 |
2.80 |
|
|
|
4 |
A |
3012 |
2956 |
15.17 |
|
|
|
5 |
A |
1523 |
1495 |
27.14 |
|
|
|
6 |
A |
1476 |
1449 |
10.39 |
|
|
|
7 |
A |
1445 |
1418 |
15.56 |
|
|
|
8 |
A |
1432 |
1406 |
3.21 |
|
|
|
9 |
A |
1398 |
1372 |
2.02 |
|
|
|
10 |
A |
1327 |
1303 |
7.41 |
|
|
|
11 |
A |
1252 |
1228 |
4.34 |
|
|
|
12 |
A |
1182 |
1160 |
10.91 |
|
|
|
13 |
A |
1111 |
1090 |
0.44 |
|
|
|
14 |
A |
1107 |
1086 |
24.32 |
|
|
|
15 |
A |
1083 |
1063 |
6.00 |
|
|
|
16 |
A |
1018 |
999 |
9.52 |
|
|
|
17 |
A |
979 |
961 |
13.83 |
|
|
|
18 |
A |
800 |
785 |
13.06 |
|
|
|
19 |
A |
729 |
715 |
1.29 |
|
|
|
20 |
A |
709 |
696 |
6.02 |
|
|
|
21 |
A |
663 |
650 |
6.97 |
|
|
|
22 |
A |
351 |
344 |
2.86 |
|
|
|
23 |
A |
231 |
227 |
0.01 |
|
|
|
24 |
A |
46 |
45 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16158.1 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 15855.9 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.190 |
|
|
|
2 |
N |
-0.197 |
|
|
|
3 |
N |
-0.064 |
|
|
|
4 |
N |
-0.094 |
|
|
|
5 |
N |
-0.286 |
|
|
|
6 |
H |
0.216 |
|
|
|
7 |
C |
-0.452 |
|
|
|
8 |
H |
0.222 |
|
|
|
9 |
H |
0.242 |
|
|
|
10 |
H |
0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.292 |
2.432 |
-0.001 |
5.823 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.707 |
0.261 |
0.001 |
y |
0.261 |
-34.696 |
-0.003 |
z |
0.001 |
-0.003 |
-34.003 |
|
Traceless |
| x | y | z |
x |
-1.357 |
0.261 |
0.001 |
y |
0.261 |
0.159 |
-0.003 |
z |
0.001 |
-0.003 |
1.198 |
|
Polar |
3z2-r2 | 2.396 |
x2-y2 | -1.011 |
xy | 0.261 |
xz | 0.001 |
yz | -0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.139 |
0.171 |
-0.001 |
y |
0.171 |
6.869 |
-0.000 |
z |
-0.001 |
-0.000 |
3.806 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |