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 |
3484 |
3414 |
0.04 |
|
|
|
2 |
A |
3075 |
3013 |
2.65 |
|
|
|
3 |
A |
2996 |
2935 |
1.91 |
|
|
|
4 |
A |
2889 |
2830 |
166.73 |
|
|
|
5 |
A |
1499 |
1469 |
7.25 |
|
|
|
6 |
A |
1495 |
1464 |
2.55 |
|
|
|
7 |
A |
1467 |
1437 |
1.16 |
|
|
|
8 |
A |
1429 |
1400 |
0.05 |
|
|
|
9 |
A |
1283 |
1257 |
16.23 |
|
|
|
10 |
A |
1186 |
1162 |
0.45 |
|
|
|
11 |
A |
1131 |
1108 |
6.72 |
|
|
|
12 |
A |
940 |
921 |
1.17 |
|
|
|
13 |
A |
606 |
593 |
255.94 |
|
|
|
14 |
A |
384 |
376 |
10.33 |
|
|
|
15 |
A |
243 |
238 |
5.48 |
|
|
|
16 |
A |
152 |
149 |
3.53 |
|
|
|
17 |
B |
3500 |
3429 |
3.65 |
|
|
|
18 |
B |
3075 |
3013 |
37.91 |
|
|
|
19 |
B |
2998 |
2937 |
89.66 |
|
|
|
20 |
B |
2875 |
2817 |
12.24 |
|
|
|
21 |
B |
1513 |
1482 |
16.16 |
|
|
|
22 |
B |
1458 |
1429 |
5.55 |
|
|
|
23 |
B |
1444 |
1415 |
19.25 |
|
|
|
24 |
B |
1415 |
1386 |
5.51 |
|
|
|
25 |
B |
1176 |
1152 |
8.26 |
|
|
|
26 |
B |
1122 |
1099 |
3.94 |
|
|
|
27 |
B |
1046 |
1024 |
1.33 |
|
|
|
28 |
B |
538 |
527 |
11.23 |
|
|
|
29 |
B |
426 |
417 |
67.02 |
|
|
|
30 |
B |
191 |
187 |
3.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23516.3 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 23038.9 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 |
N |
-0.440 |
|
|
|
2 |
N |
-0.440 |
|
|
|
3 |
C |
-0.357 |
|
|
|
4 |
C |
-0.357 |
|
|
|
5 |
H |
0.313 |
|
|
|
6 |
H |
0.313 |
|
|
|
7 |
H |
0.170 |
|
|
|
8 |
H |
0.144 |
|
|
|
9 |
H |
0.171 |
|
|
|
10 |
H |
0.170 |
|
|
|
11 |
H |
0.144 |
|
|
|
12 |
H |
0.171 |
|
|
|
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 |
0.921 |
0.921 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.249 |
-2.103 |
0.000 |
y |
-2.103 |
-25.198 |
0.000 |
z |
0.000 |
0.000 |
-28.661 |
|
Traceless |
| x | y | z |
x |
2.680 |
-2.103 |
0.000 |
y |
-2.103 |
1.257 |
0.000 |
z |
0.000 |
0.000 |
-3.938 |
|
Polar |
3z2-r2 | -7.875 |
x2-y2 | 0.949 |
xy | -2.103 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.034 |
-0.306 |
0.000 |
y |
-0.306 |
6.617 |
0.000 |
z |
0.000 |
0.000 |
5.107 |
<r2> (average value of r
2) Å
2
<r2> |
92.648 |
(<r2>)1/2 |
9.625 |