Vibrational Frequencies calculated at PBEPBE/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 |
3421 |
3374 |
1.03 |
|
|
|
2 |
A |
3055 |
3013 |
2.20 |
|
|
|
3 |
A |
3004 |
2963 |
4.65 |
|
|
|
4 |
A |
2915 |
2875 |
128.37 |
|
|
|
5 |
A |
1501 |
1481 |
1.41 |
|
|
|
6 |
A |
1478 |
1457 |
1.38 |
|
|
|
7 |
A |
1451 |
1431 |
0.09 |
|
|
|
8 |
A |
1406 |
1387 |
0.00 |
|
|
|
9 |
A |
1224 |
1207 |
12.79 |
|
|
|
10 |
A |
1100 |
1085 |
0.49 |
|
|
|
11 |
A |
1090 |
1075 |
2.68 |
|
|
|
12 |
A |
923 |
910 |
19.47 |
|
|
|
13 |
A |
694 |
684 |
140.61 |
|
|
|
14 |
A |
331 |
327 |
9.86 |
|
|
|
15 |
A |
292 |
288 |
0.23 |
|
|
|
16 |
A |
176 |
173 |
0.59 |
|
|
|
17 |
B |
3438 |
3391 |
1.92 |
|
|
|
18 |
B |
3055 |
3013 |
48.28 |
|
|
|
19 |
B |
3005 |
2964 |
69.96 |
|
|
|
20 |
B |
2898 |
2859 |
9.83 |
|
|
|
21 |
B |
1483 |
1462 |
10.64 |
|
|
|
22 |
B |
1440 |
1420 |
14.27 |
|
|
|
23 |
B |
1406 |
1387 |
0.58 |
|
|
|
24 |
B |
1388 |
1369 |
0.59 |
|
|
|
25 |
B |
1133 |
1118 |
4.80 |
|
|
|
26 |
B |
1101 |
1086 |
16.01 |
|
|
|
27 |
B |
988 |
975 |
0.46 |
|
|
|
28 |
B |
750 |
740 |
36.27 |
|
|
|
29 |
B |
491 |
484 |
2.31 |
|
|
|
30 |
B |
221 |
218 |
1.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23428.2 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 23107.2 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.370 |
|
|
|
2 |
N |
-0.370 |
|
|
|
3 |
C |
-0.235 |
|
|
|
4 |
C |
-0.235 |
|
|
|
5 |
H |
0.254 |
|
|
|
6 |
H |
0.254 |
|
|
|
7 |
H |
0.125 |
|
|
|
8 |
H |
0.102 |
|
|
|
9 |
H |
0.124 |
|
|
|
10 |
H |
0.125 |
|
|
|
11 |
H |
0.102 |
|
|
|
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 |
1.465 |
1.465 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.694 |
-1.699 |
0.000 |
y |
-1.699 |
-25.757 |
0.000 |
z |
0.000 |
0.000 |
-29.438 |
|
Traceless |
| x | y | z |
x |
3.903 |
-1.699 |
0.000 |
y |
-1.699 |
0.810 |
0.000 |
z |
0.000 |
0.000 |
-4.713 |
|
Polar |
3z2-r2 | -9.426 |
x2-y2 | 2.062 |
xy | -1.699 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.305 |
-0.214 |
0.000 |
y |
-0.214 |
6.815 |
0.000 |
z |
0.000 |
0.000 |
5.268 |
<r2> (average value of r
2) Å
2
<r2> |
92.529 |
(<r2>)1/2 |
9.619 |