Vibrational Frequencies calculated at B3LYP/CEP-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' |
3161 |
3061 |
29.74 |
|
|
|
2 |
A' |
3046 |
2950 |
14.82 |
|
|
|
3 |
A' |
3020 |
2924 |
34.14 |
|
|
|
4 |
A' |
1622 |
1570 |
0.67 |
|
|
|
5 |
A' |
1486 |
1439 |
14.57 |
|
|
|
6 |
A' |
1408 |
1364 |
9.16 |
|
|
|
7 |
A' |
1248 |
1208 |
1.47 |
|
|
|
8 |
A' |
1064 |
1030 |
15.63 |
|
|
|
9 |
A' |
919 |
890 |
3.67 |
|
|
|
10 |
A' |
419 |
405 |
17.83 |
|
|
|
11 |
A" |
3122 |
3024 |
35.46 |
|
|
|
12 |
A" |
1494 |
1446 |
18.37 |
|
|
|
13 |
A" |
1071 |
1037 |
1.25 |
|
|
|
14 |
A" |
749 |
725 |
25.82 |
|
|
|
15 |
A" |
166 |
160 |
1.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11996.5 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 11617.4 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.421 |
|
|
|
2 |
C |
-0.371 |
|
|
|
3 |
N |
0.083 |
|
|
|
4 |
H |
0.219 |
|
|
|
5 |
H |
0.174 |
|
|
|
6 |
H |
0.158 |
|
|
|
7 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.192 |
-0.426 |
0.000 |
3.220 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.350 |
-1.507 |
0.000 |
y |
-1.507 |
-17.119 |
0.000 |
z |
0.000 |
0.000 |
-18.862 |
|
Traceless |
| x | y | z |
x |
-4.359 |
-1.507 |
0.000 |
y |
-1.507 |
3.486 |
0.000 |
z |
0.000 |
0.000 |
0.873 |
|
Polar |
3z2-r2 | 1.746 |
x2-y2 | -5.230 |
xy | -1.507 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.082 |
0.452 |
0.000 |
y |
0.452 |
3.615 |
0.000 |
z |
0.000 |
0.000 |
2.720 |
<r2> (average value of r
2) Å
2
<r2> |
40.921 |
(<r2>)1/2 |
6.397 |