Vibrational Frequencies calculated at mPW1PW91/6-31G*
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' |
3208 |
3042 |
9.50 |
|
|
|
2 |
A' |
3064 |
2906 |
43.75 |
|
|
|
3 |
A' |
2322 |
2202 |
480.50 |
|
|
|
4 |
A' |
1526 |
1447 |
18.23 |
|
|
|
5 |
A' |
1481 |
1404 |
6.86 |
|
|
|
6 |
A' |
1390 |
1318 |
117.31 |
|
|
|
7 |
A' |
1166 |
1106 |
11.32 |
|
|
|
8 |
A' |
958 |
909 |
19.24 |
|
|
|
9 |
A' |
678 |
643 |
9.33 |
|
|
|
10 |
A' |
249 |
236 |
6.67 |
|
|
|
11 |
A" |
3133 |
2971 |
28.41 |
|
|
|
12 |
A" |
1528 |
1449 |
7.65 |
|
|
|
13 |
A" |
1127 |
1068 |
0.05 |
|
|
|
14 |
A" |
589 |
559 |
13.37 |
|
|
|
15 |
A" |
103 |
98 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11260.5 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 10678.3 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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.381 |
|
|
|
2 |
N |
-0.361 |
|
|
|
3 |
N |
0.406 |
|
|
|
4 |
N |
-0.265 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
H |
0.194 |
|
|
|
7 |
H |
0.194 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.756 |
-2.239 |
0.000 |
2.364 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.570 |
1.760 |
0.000 |
y |
1.760 |
-23.367 |
0.000 |
z |
0.000 |
0.000 |
-22.926 |
|
Traceless |
| x | y | z |
x |
-1.423 |
1.760 |
0.000 |
y |
1.760 |
0.381 |
0.000 |
z |
0.000 |
0.000 |
1.042 |
|
Polar |
3z2-r2 | 2.084 |
x2-y2 | -1.203 |
xy | 1.760 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.597 |
-1.342 |
0.000 |
y |
-1.342 |
7.121 |
0.000 |
z |
0.000 |
0.000 |
2.788 |
<r2> (average value of r
2) Å
2
<r2> |
73.946 |
(<r2>)1/2 |
8.599 |