Vibrational Frequencies calculated at B3LYP/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' |
3794 |
3666 |
59.51 |
|
|
|
2 |
A' |
3224 |
3116 |
8.35 |
|
|
|
3 |
A' |
3097 |
2993 |
9.17 |
|
|
|
4 |
A' |
1722 |
1664 |
2.02 |
|
|
|
5 |
A' |
1467 |
1417 |
25.98 |
|
|
|
6 |
A' |
1376 |
1329 |
84.22 |
|
|
|
7 |
A' |
1195 |
1155 |
11.93 |
|
|
|
8 |
A' |
928 |
897 |
123.63 |
|
|
|
9 |
A' |
537 |
519 |
6.78 |
|
|
|
10 |
A" |
961 |
929 |
36.53 |
|
|
|
11 |
A" |
803 |
776 |
8.00 |
|
|
|
12 |
A" |
445 |
430 |
156.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9774.9 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 9445.5 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.267 |
|
|
|
2 |
N |
-0.074 |
|
|
|
3 |
O |
-0.482 |
|
|
|
4 |
H |
0.198 |
|
|
|
5 |
H |
0.218 |
|
|
|
6 |
H |
0.406 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.121 |
0.048 |
0.000 |
0.130 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.554 |
-1.454 |
0.000 |
y |
-1.454 |
-19.384 |
0.000 |
z |
0.000 |
0.000 |
-19.007 |
|
Traceless |
| x | y | z |
x |
7.641 |
-1.454 |
0.000 |
y |
-1.454 |
-4.103 |
0.000 |
z |
0.000 |
0.000 |
-3.538 |
|
Polar |
3z2-r2 | -7.075 |
x2-y2 | 7.829 |
xy | -1.454 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.348 |
-0.180 |
0.000 |
y |
-0.180 |
2.981 |
0.000 |
z |
0.000 |
0.000 |
1.713 |
<r2> (average value of r
2) Å
2
<r2> |
40.638 |
(<r2>)1/2 |
6.375 |