Vibrational Frequencies calculated at mPW1PW91/6-311G*
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' |
3711 |
3542 |
44.69 |
|
|
|
2 |
A' |
3301 |
3151 |
3.37 |
|
|
|
3 |
A' |
3273 |
3124 |
2.09 |
|
|
|
4 |
A' |
3268 |
3119 |
8.95 |
|
|
|
5 |
A' |
1589 |
1517 |
14.92 |
|
|
|
6 |
A' |
1533 |
1463 |
18.83 |
|
|
|
7 |
A' |
1473 |
1405 |
13.76 |
|
|
|
8 |
A' |
1396 |
1332 |
7.05 |
|
|
|
9 |
A' |
1294 |
1235 |
0.52 |
|
|
|
10 |
A' |
1194 |
1140 |
4.14 |
|
|
|
11 |
A' |
1164 |
1111 |
2.35 |
|
|
|
12 |
A' |
1115 |
1064 |
28.17 |
|
|
|
13 |
A' |
1091 |
1041 |
34.12 |
|
|
|
14 |
A' |
954 |
911 |
2.39 |
|
|
|
15 |
A' |
914 |
872 |
8.23 |
|
|
|
16 |
A" |
868 |
828 |
5.94 |
|
|
|
17 |
A" |
817 |
779 |
38.39 |
|
|
|
18 |
A" |
726 |
693 |
39.79 |
|
|
|
19 |
A" |
691 |
660 |
4.81 |
|
|
|
20 |
A" |
655 |
625 |
14.56 |
|
|
|
21 |
A" |
541 |
516 |
104.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15783.5 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15063.8 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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.520 |
|
|
|
2 |
C |
0.085 |
|
|
|
3 |
C |
-0.078 |
|
|
|
4 |
N |
-0.318 |
|
|
|
5 |
C |
-0.184 |
|
|
|
6 |
H |
0.359 |
|
|
|
7 |
H |
0.224 |
|
|
|
8 |
H |
0.224 |
|
|
|
9 |
H |
0.208 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.110 |
3.647 |
0.000 |
3.812 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.186 |
-3.233 |
0.000 |
y |
-3.233 |
-25.048 |
0.000 |
z |
0.000 |
0.000 |
-31.728 |
|
Traceless |
| x | y | z |
x |
2.202 |
-3.233 |
0.000 |
y |
-3.233 |
3.909 |
0.000 |
z |
0.000 |
0.000 |
-6.111 |
|
Polar |
3z2-r2 | -12.223 |
x2-y2 | -1.138 |
xy | -3.233 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.247 |
-0.158 |
0.000 |
y |
-0.158 |
6.937 |
0.000 |
z |
0.000 |
0.000 |
3.298 |
<r2> (average value of r
2) Å
2
<r2> |
79.182 |
(<r2>)1/2 |
8.898 |