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' |
3580 |
3531 |
33.72 |
|
|
|
2 |
A' |
3224 |
3180 |
1.99 |
|
|
|
3 |
A' |
3196 |
3152 |
1.47 |
|
|
|
4 |
A' |
3190 |
3146 |
6.49 |
|
|
|
5 |
A' |
1521 |
1500 |
9.94 |
|
|
|
6 |
A' |
1474 |
1454 |
16.64 |
|
|
|
7 |
A' |
1410 |
1391 |
11.94 |
|
|
|
8 |
A' |
1346 |
1327 |
7.98 |
|
|
|
9 |
A' |
1246 |
1228 |
0.66 |
|
|
|
10 |
A' |
1156 |
1141 |
3.71 |
|
|
|
11 |
A' |
1121 |
1106 |
3.31 |
|
|
|
12 |
A' |
1076 |
1062 |
24.26 |
|
|
|
13 |
A' |
1055 |
1040 |
24.06 |
|
|
|
14 |
A' |
912 |
899 |
1.69 |
|
|
|
15 |
A' |
869 |
857 |
8.96 |
|
|
|
16 |
A" |
819 |
807 |
7.90 |
|
|
|
17 |
A" |
757 |
747 |
38.50 |
|
|
|
18 |
A" |
686 |
677 |
16.76 |
|
|
|
19 |
A" |
666 |
657 |
1.16 |
|
|
|
20 |
A" |
628 |
619 |
16.27 |
|
|
|
21 |
A" |
507 |
500 |
83.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15218.9 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15010.4 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 |
-0.468 |
|
|
|
2 |
C |
0.232 |
|
|
|
3 |
C |
0.048 |
|
|
|
4 |
N |
-0.418 |
|
|
|
5 |
C |
-0.002 |
|
|
|
6 |
H |
0.267 |
|
|
|
7 |
H |
0.122 |
|
|
|
8 |
H |
0.117 |
|
|
|
9 |
H |
0.102 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.085 |
3.497 |
0.000 |
3.662 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.217 |
-3.022 |
0.000 |
y |
-3.022 |
-25.014 |
0.000 |
z |
0.000 |
0.000 |
-31.112 |
|
Traceless |
| x | y | z |
x |
1.846 |
-3.022 |
0.000 |
y |
-3.022 |
3.650 |
0.000 |
z |
0.000 |
0.000 |
-5.496 |
|
Polar |
3z2-r2 | -10.992 |
x2-y2 | -1.203 |
xy | -3.022 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.365 |
-0.202 |
0.000 |
y |
-0.202 |
7.065 |
0.000 |
z |
0.000 |
0.000 |
2.675 |
<r2> (average value of r
2) Å
2
<r2> |
80.331 |
(<r2>)1/2 |
8.963 |