Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
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' |
3548 |
3395 |
3.20 |
|
|
|
2 |
A' |
3078 |
2945 |
9.36 |
|
|
|
3 |
A' |
2377 |
2275 |
3.49 |
|
|
|
4 |
A' |
1673 |
1601 |
23.54 |
|
|
|
5 |
A' |
1459 |
1396 |
7.43 |
|
|
|
6 |
A' |
1359 |
1301 |
9.44 |
|
|
|
7 |
A' |
1141 |
1092 |
11.81 |
|
|
|
8 |
A' |
948 |
907 |
110.08 |
|
|
|
9 |
A' |
860 |
823 |
76.55 |
|
|
|
10 |
A' |
584 |
559 |
7.83 |
|
|
|
11 |
A' |
219 |
210 |
12.19 |
|
|
|
12 |
A" |
3632 |
3476 |
8.03 |
|
|
|
13 |
A" |
3123 |
2989 |
2.19 |
|
|
|
14 |
A" |
1391 |
1331 |
0.01 |
|
|
|
15 |
A" |
1193 |
1142 |
0.08 |
|
|
|
16 |
A" |
895 |
856 |
0.07 |
|
|
|
17 |
A" |
409 |
392 |
7.67 |
|
|
|
18 |
A" |
274 |
262 |
52.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14081.2 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 13475.7 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 PBE1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.543 |
|
|
|
2 |
C |
-0.301 |
|
|
|
3 |
C |
0.248 |
|
|
|
4 |
N |
-0.321 |
|
|
|
5 |
H |
0.270 |
|
|
|
6 |
H |
0.270 |
|
|
|
7 |
H |
0.189 |
|
|
|
8 |
H |
0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.637 |
2.045 |
0.000 |
2.620 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.699 |
6.630 |
0.000 |
y |
6.630 |
-28.956 |
0.000 |
z |
0.000 |
0.000 |
-21.275 |
|
Traceless |
| x | y | z |
x |
-0.583 |
6.630 |
0.000 |
y |
6.630 |
-5.469 |
0.000 |
z |
0.000 |
0.000 |
6.052 |
|
Polar |
3z2-r2 | 12.104 |
x2-y2 | 3.257 |
xy | 6.630 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.962 |
-0.936 |
0.000 |
y |
-0.936 |
5.334 |
0.000 |
z |
0.000 |
0.000 |
3.816 |
<r2> (average value of r
2) Å
2
<r2> |
82.063 |
(<r2>)1/2 |
9.059 |