Vibrational Frequencies calculated at HF/STO-3G
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' |
3958 |
3232 |
173.01 |
|
|
|
2 |
A' |
3921 |
3202 |
5.42 |
|
|
|
3 |
A' |
2725 |
2225 |
1.75 |
|
|
|
4 |
A' |
1963 |
1603 |
9.37 |
|
|
|
5 |
A' |
1163 |
950 |
12.31 |
|
|
|
6 |
A' |
918 |
750 |
161.82 |
|
|
|
7 |
A' |
857 |
700 |
24.89 |
|
|
|
8 |
A' |
498 |
406 |
15.83 |
|
|
|
9 |
A" |
4103 |
3350 |
2.34 |
|
|
|
10 |
A" |
1451 |
1185 |
0.57 |
|
|
|
11 |
A" |
957 |
781 |
11.76 |
|
|
|
12 |
A" |
451 |
368 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11482.1 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 9375.1 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 HF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.143 |
|
|
|
2 |
C |
0.040 |
|
|
|
3 |
N |
-0.377 |
|
|
|
4 |
H |
0.104 |
|
|
|
5 |
H |
0.188 |
|
|
|
6 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.541 |
-0.562 |
0.000 |
1.640 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.836 |
2.097 |
0.000 |
y |
2.097 |
-12.821 |
0.000 |
z |
0.000 |
0.000 |
-15.587 |
|
Traceless |
| x | y | z |
x |
-3.632 |
2.097 |
0.000 |
y |
2.097 |
3.891 |
0.000 |
z |
0.000 |
0.000 |
-0.259 |
|
Polar |
3z2-r2 | -0.518 |
x2-y2 | -5.016 |
xy | 2.097 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.446 |
-0.053 |
0.000 |
y |
-0.053 |
3.794 |
0.000 |
z |
0.000 |
0.000 |
1.047 |
<r2> (average value of r
2) Å
2
<r2> |
43.940 |
(<r2>)1/2 |
6.629 |