Vibrational Frequencies calculated at B3PW91/3-21G
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 |
3501 |
3366 |
2.96 |
|
|
|
2 |
A |
3389 |
3257 |
10.30 |
|
|
|
3 |
A |
3086 |
2966 |
35.05 |
|
|
|
4 |
A |
1703 |
1637 |
47.28 |
|
|
|
5 |
A |
1365 |
1312 |
2.18 |
|
|
|
6 |
A |
903 |
868 |
16.97 |
|
|
|
7 |
A |
766 |
736 |
10.75 |
|
|
|
8 |
A |
542 |
521 |
26.07 |
|
|
|
9 |
A |
311 |
299 |
75.94 |
|
|
|
10 |
E |
3501 |
3365 |
0.55 |
|
|
|
10 |
E |
3501 |
3365 |
0.55 |
|
|
|
11 |
E |
3392 |
3261 |
3.29 |
|
|
|
11 |
E |
3392 |
3261 |
3.29 |
|
|
|
12 |
E |
1707 |
1641 |
17.33 |
|
|
|
12 |
E |
1707 |
1641 |
17.33 |
|
|
|
13 |
E |
1419 |
1364 |
16.31 |
|
|
|
13 |
E |
1419 |
1364 |
16.31 |
|
|
|
14 |
E |
1221 |
1173 |
42.09 |
|
|
|
14 |
E |
1221 |
1173 |
42.09 |
|
|
|
15 |
E |
1035 |
995 |
38.78 |
|
|
|
15 |
E |
1035 |
995 |
38.78 |
|
|
|
16 |
E |
759 |
730 |
330.94 |
|
|
|
16 |
E |
759 |
730 |
330.94 |
|
|
|
17 |
E |
421 |
404 |
62.27 |
|
|
|
17 |
E |
421 |
404 |
62.26 |
|
|
|
18 |
E |
277 |
266 |
32.33 |
|
|
|
18 |
E |
277 |
266 |
32.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21514.0 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20679.3 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.174 |
|
|
|
2 |
H |
0.249 |
|
|
|
3 |
N |
-0.684 |
|
|
|
4 |
N |
-0.684 |
|
|
|
5 |
N |
-0.684 |
|
|
|
6 |
H |
0.285 |
|
|
|
7 |
H |
0.285 |
|
|
|
8 |
H |
0.285 |
|
|
|
9 |
H |
0.258 |
|
|
|
10 |
H |
0.258 |
|
|
|
11 |
H |
0.258 |
|
|
|
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 |
-1.910 |
1.910 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.569 |
0.000 |
0.000 |
y |
0.000 |
-26.569 |
0.000 |
z |
0.000 |
0.000 |
-21.454 |
|
Traceless |
| x | y | z |
x |
-2.558 |
0.000 |
0.000 |
y |
0.000 |
-2.558 |
0.000 |
z |
0.000 |
0.000 |
5.116 |
|
Polar |
3z2-r2 | 10.231 |
x2-y2 | 0.000 |
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 |
4.334 |
0.000 |
0.000 |
y |
0.000 |
4.334 |
0.000 |
z |
0.000 |
0.000 |
4.372 |
<r2> (average value of r
2) Å
2
<r2> |
83.258 |
(<r2>)1/2 |
9.125 |