Vibrational Frequencies calculated at BLYP/cc-pVTZ
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' |
3102 |
3093 |
6.47 |
|
|
|
2 |
A' |
3024 |
3015 |
24.62 |
|
|
|
3 |
A' |
1671 |
1666 |
8.09 |
|
|
|
4 |
A' |
1467 |
1462 |
0.03 |
|
|
|
5 |
A' |
1238 |
1235 |
10.72 |
|
|
|
6 |
A' |
1006 |
1003 |
0.45 |
|
|
|
7 |
A' |
948 |
945 |
50.23 |
|
|
|
8 |
A' |
626 |
624 |
11.79 |
|
|
|
9 |
A" |
3108 |
3099 |
21.67 |
|
|
|
10 |
A" |
1081 |
1077 |
1.40 |
|
|
|
11 |
A" |
945 |
942 |
0.27 |
|
|
|
12 |
A" |
771 |
769 |
15.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9493.0 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 9464.5 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.127 |
|
|
|
2 |
C |
-0.024 |
|
|
|
3 |
C |
-0.143 |
|
|
|
4 |
H |
0.102 |
|
|
|
5 |
H |
0.096 |
|
|
|
6 |
H |
0.096 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.711 |
1.205 |
0.000 |
2.093 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.689 |
-1.288 |
0.000 |
y |
-1.288 |
-15.927 |
0.000 |
z |
0.000 |
0.000 |
-17.645 |
|
Traceless |
| x | y | z |
x |
-3.903 |
-1.288 |
0.000 |
y |
-1.288 |
3.240 |
0.000 |
z |
0.000 |
0.000 |
0.663 |
|
Polar |
3z2-r2 | 1.326 |
x2-y2 | -4.762 |
xy | -1.288 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.355 |
-0.543 |
0.000 |
y |
-0.543 |
4.779 |
0.000 |
z |
0.000 |
0.000 |
3.204 |
<r2> (average value of r
2) Å
2
<r2> |
33.791 |
(<r2>)1/2 |
5.813 |