Vibrational Frequencies calculated at B1B95/3-21G
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' |
3642 |
3484 |
118.14 |
|
|
|
2 |
A' |
3356 |
3210 |
3.35 |
|
|
|
3 |
A' |
1456 |
1393 |
42.17 |
|
|
|
4 |
A' |
1385 |
1325 |
5.61 |
|
|
|
5 |
A' |
1232 |
1178 |
6.42 |
|
|
|
6 |
A' |
1163 |
1113 |
13.47 |
|
|
|
7 |
A' |
1101 |
1054 |
4.13 |
|
|
|
8 |
A' |
1018 |
974 |
8.97 |
|
|
|
9 |
A' |
992 |
949 |
8.76 |
|
|
|
10 |
A' |
891 |
852 |
15.61 |
|
|
|
11 |
A' |
808 |
773 |
9.25 |
|
|
|
12 |
A" |
932 |
892 |
15.94 |
|
|
|
13 |
A" |
701 |
671 |
123.14 |
|
|
|
14 |
A" |
693 |
663 |
2.66 |
|
|
|
15 |
A" |
655 |
626 |
42.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10012.2 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9578.6 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.329 |
|
|
|
2 |
N |
-0.560 |
|
|
|
3 |
N |
-0.027 |
|
|
|
4 |
N |
-0.080 |
|
|
|
5 |
N |
-0.342 |
|
|
|
6 |
H |
0.294 |
|
|
|
7 |
H |
0.386 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.504 |
4.956 |
0.000 |
5.552 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.946 |
1.987 |
0.000 |
y |
1.987 |
-26.377 |
0.000 |
z |
0.000 |
0.000 |
-28.544 |
|
Traceless |
| x | y | z |
x |
-1.485 |
1.987 |
0.000 |
y |
1.987 |
2.368 |
0.000 |
z |
0.000 |
0.000 |
-0.883 |
|
Polar |
3z2-r2 | -1.766 |
x2-y2 | -2.569 |
xy | 1.987 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.117 |
0.183 |
0.000 |
y |
0.183 |
5.056 |
0.000 |
z |
0.000 |
0.000 |
1.674 |
<r2> (average value of r
2) Å
2
<r2> |
72.783 |
(<r2>)1/2 |
8.531 |