Vibrational Frequencies calculated at B3PW91/6-31G**
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' |
3177 |
3045 |
6.87 |
|
|
|
2 |
A' |
3060 |
2933 |
7.29 |
|
|
|
3 |
A' |
2998 |
2874 |
20.58 |
|
|
|
4 |
A' |
1755 |
1682 |
1.23 |
|
|
|
5 |
A' |
1480 |
1419 |
9.89 |
|
|
|
6 |
A' |
1390 |
1333 |
4.24 |
|
|
|
7 |
A' |
1252 |
1200 |
1.19 |
|
|
|
8 |
A' |
1059 |
1015 |
10.78 |
|
|
|
9 |
A' |
921 |
882 |
3.07 |
|
|
|
10 |
A' |
428 |
411 |
16.92 |
|
|
|
11 |
A" |
3135 |
3005 |
8.93 |
|
|
|
12 |
A" |
1486 |
1424 |
10.22 |
|
|
|
13 |
A" |
1065 |
1020 |
0.12 |
|
|
|
14 |
A" |
745 |
714 |
10.97 |
|
|
|
15 |
A" |
186 |
178 |
1.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12068.8 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 11566.7 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.094 |
|
|
|
2 |
C |
-0.432 |
|
|
|
3 |
N |
-0.297 |
|
|
|
4 |
H |
0.147 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
H |
0.160 |
|
|
|
7 |
H |
0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.765 |
-0.444 |
0.000 |
2.800 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.325 |
-1.215 |
0.000 |
y |
-1.215 |
-17.126 |
0.000 |
z |
0.000 |
0.000 |
-18.567 |
|
Traceless |
| x | y | z |
x |
-3.479 |
-1.215 |
0.000 |
y |
-1.215 |
2.820 |
0.000 |
z |
0.000 |
0.000 |
0.659 |
|
Polar |
3z2-r2 | 1.318 |
x2-y2 | -4.200 |
xy | -1.215 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.997 |
0.320 |
0.000 |
y |
0.320 |
3.797 |
0.000 |
z |
0.000 |
0.000 |
2.732 |
<r2> (average value of r
2) Å
2
<r2> |
46.206 |
(<r2>)1/2 |
6.798 |