Vibrational Frequencies calculated at B3PW91/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3243 |
3122 |
4.13 |
|
|
|
2 |
A1 |
3230 |
3110 |
19.57 |
|
|
|
3 |
A1 |
1463 |
1409 |
22.07 |
|
|
|
4 |
A1 |
1322 |
1273 |
55.23 |
|
|
|
5 |
A1 |
1178 |
1134 |
28.17 |
|
|
|
6 |
A1 |
995 |
958 |
1.72 |
|
|
|
7 |
A1 |
921 |
887 |
3.72 |
|
|
|
8 |
A2 |
880 |
848 |
0.00 |
|
|
|
9 |
A2 |
565 |
544 |
0.00 |
|
|
|
10 |
B1 |
871 |
838 |
0.10 |
|
|
|
11 |
B1 |
753 |
725 |
26.56 |
|
|
|
12 |
B1 |
513 |
494 |
29.39 |
|
|
|
13 |
B2 |
3216 |
3096 |
1.94 |
|
|
|
14 |
B2 |
1543 |
1486 |
23.25 |
|
|
|
15 |
B2 |
1295 |
1247 |
0.00 |
|
|
|
16 |
B2 |
1194 |
1150 |
6.84 |
|
|
|
17 |
B2 |
1027 |
989 |
75.49 |
|
|
|
18 |
B2 |
798 |
768 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12503.1 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12036.7 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.066 |
|
|
|
2 |
N |
-0.293 |
|
|
|
3 |
N |
-0.293 |
|
|
|
4 |
C |
-0.086 |
|
|
|
5 |
C |
-0.086 |
|
|
|
6 |
H |
0.235 |
|
|
|
7 |
H |
0.228 |
|
|
|
8 |
H |
0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.661 |
1.661 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.177 |
0.000 |
0.000 |
y |
0.000 |
-34.202 |
0.000 |
z |
0.000 |
0.000 |
-22.076 |
|
Traceless |
| x | y | z |
x |
-1.037 |
0.000 |
0.000 |
y |
0.000 |
-8.576 |
0.000 |
z |
0.000 |
0.000 |
9.613 |
|
Polar |
3z2-r2 | 19.227 |
x2-y2 | 5.026 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.093 |
0.000 |
0.000 |
y |
0.000 |
6.107 |
0.000 |
z |
0.000 |
0.000 |
7.405 |
<r2> (average value of r
2) Å
2
<r2> |
76.039 |
(<r2>)1/2 |
8.720 |