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' |
3263 |
3136 |
1.27 |
|
|
|
2 |
A' |
3161 |
3038 |
6.49 |
|
|
|
3 |
A' |
1633 |
1570 |
3.58 |
|
|
|
4 |
A' |
1520 |
1461 |
0.68 |
|
|
|
5 |
A' |
1209 |
1162 |
17.01 |
|
|
|
6 |
A' |
1031 |
991 |
13.37 |
|
|
|
7 |
A' |
971 |
933 |
63.16 |
|
|
|
8 |
A' |
649 |
624 |
4.83 |
|
|
|
9 |
A" |
3267 |
3140 |
13.93 |
|
|
|
10 |
A" |
1109 |
1066 |
1.26 |
|
|
|
11 |
A" |
968 |
930 |
0.03 |
|
|
|
12 |
A" |
815 |
783 |
29.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9797.3 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9417.2 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 |
N |
-0.356 |
|
|
|
2 |
C |
0.034 |
|
|
|
3 |
C |
-0.397 |
|
|
|
4 |
H |
0.239 |
|
|
|
5 |
H |
0.240 |
|
|
|
6 |
H |
0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.856 |
1.249 |
0.000 |
2.238 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.494 |
-1.617 |
0.000 |
y |
-1.617 |
-15.598 |
0.000 |
z |
0.000 |
0.000 |
-17.394 |
|
Traceless |
| x | y | z |
x |
-3.998 |
-1.617 |
0.000 |
y |
-1.617 |
3.346 |
0.000 |
z |
0.000 |
0.000 |
0.652 |
|
Polar |
3z2-r2 | 1.304 |
x2-y2 | -4.896 |
xy | -1.617 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.417 |
-0.624 |
0.000 |
y |
-0.624 |
3.998 |
0.000 |
z |
0.000 |
0.000 |
2.254 |
<r2> (average value of r
2) Å
2
<r2> |
34.080 |
(<r2>)1/2 |
5.838 |