Vibrational Frequencies calculated at PBEPBE/6-31+G**
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' |
3142 |
3106 |
5.14 |
100.18 |
0.60 |
0.75 |
2 |
A' |
3013 |
2979 |
18.09 |
110.16 |
0.15 |
0.26 |
3 |
A' |
2208 |
2183 |
24.03 |
218.33 |
0.28 |
0.43 |
4 |
A' |
1646 |
1627 |
18.80 |
60.25 |
0.20 |
0.34 |
5 |
A' |
1460 |
1443 |
7.96 |
26.65 |
0.44 |
0.62 |
6 |
A' |
1182 |
1169 |
8.52 |
4.19 |
0.74 |
0.85 |
7 |
A' |
947 |
937 |
6.11 |
2.73 |
0.00 |
0.00 |
8 |
A' |
592 |
586 |
2.27 |
4.55 |
0.29 |
0.45 |
9 |
A' |
240 |
237 |
5.46 |
10.88 |
0.55 |
0.71 |
10 |
A" |
1035 |
1023 |
24.93 |
0.64 |
0.75 |
0.86 |
11 |
A" |
750 |
742 |
0.81 |
4.65 |
0.75 |
0.86 |
12 |
A" |
345 |
341 |
6.03 |
0.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8279.4 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 8185.0 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.126 |
|
|
|
2 |
N |
-0.192 |
|
|
|
3 |
C |
0.377 |
|
|
|
4 |
N |
-0.410 |
|
|
|
5 |
H |
0.179 |
|
|
|
6 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.566 |
-4.409 |
0.000 |
4.445 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.020 |
-2.522 |
0.000 |
y |
-2.522 |
-24.202 |
0.000 |
z |
0.000 |
0.000 |
-23.153 |
|
Traceless |
| x | y | z |
x |
-0.343 |
-2.522 |
0.000 |
y |
-2.522 |
-0.616 |
0.000 |
z |
0.000 |
0.000 |
0.959 |
|
Polar |
3z2-r2 | 1.917 |
x2-y2 | 0.182 |
xy | -2.522 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.277 |
0.421 |
0.000 |
y |
0.421 |
9.546 |
0.000 |
z |
0.000 |
0.000 |
3.018 |
<r2> (average value of r
2) Å
2
<r2> |
72.110 |
(<r2>)1/2 |
8.492 |