Vibrational Frequencies calculated at HF/SDD
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' |
3774 |
3398 |
65.62 |
|
|
|
2 |
A' |
3359 |
3024 |
6.35 |
|
|
|
3 |
A' |
2235 |
2013 |
575.83 |
|
|
|
4 |
A' |
1584 |
1426 |
9.58 |
|
|
|
5 |
A' |
1226 |
1104 |
15.11 |
|
|
|
6 |
A' |
1009 |
909 |
445.77 |
|
|
|
7 |
A' |
948 |
853 |
162.28 |
|
|
|
8 |
A' |
519 |
467 |
42.45 |
|
|
|
9 |
A" |
3471 |
3125 |
1.52 |
|
|
|
10 |
A" |
1135 |
1022 |
1.60 |
|
|
|
11 |
A" |
994 |
895 |
102.42 |
|
|
|
12 |
A" |
465 |
419 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10359.1 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 9327.3 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.581 |
|
|
|
2 |
C |
0.210 |
|
|
|
3 |
N |
-0.422 |
|
|
|
4 |
H |
0.233 |
|
|
|
5 |
H |
0.233 |
|
|
|
6 |
H |
0.327 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.940 |
-0.549 |
0.000 |
2.016 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.090 |
3.911 |
0.000 |
y |
3.911 |
-16.938 |
0.000 |
z |
0.000 |
0.000 |
-17.601 |
|
Traceless |
| x | y | z |
x |
-2.820 |
3.911 |
0.000 |
y |
3.911 |
1.908 |
0.000 |
z |
0.000 |
0.000 |
0.913 |
|
Polar |
3z2-r2 | 1.825 |
x2-y2 | -3.152 |
xy | 3.911 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.936 |
0.242 |
0.000 |
y |
0.242 |
7.681 |
0.000 |
z |
0.000 |
0.000 |
2.297 |
<r2> (average value of r
2) Å
2
<r2> |
44.569 |
(<r2>)1/2 |
6.676 |