Vibrational Frequencies calculated at BLYP/6-31+G**
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' |
3079 |
3063 |
1.15 |
|
|
|
2 |
A' |
3010 |
2994 |
11.42 |
|
|
|
3 |
A' |
1952 |
1942 |
203.08 |
|
|
|
4 |
A' |
1454 |
1446 |
4.26 |
|
|
|
5 |
A' |
1187 |
1181 |
7.13 |
|
|
|
6 |
A' |
909 |
904 |
319.88 |
|
|
|
7 |
A' |
657 |
654 |
99.74 |
|
|
|
8 |
A' |
465 |
463 |
27.69 |
|
|
|
9 |
A" |
3182 |
3165 |
2.47 |
|
|
|
10 |
A" |
1108 |
1103 |
6.16 |
|
|
|
11 |
A" |
926 |
922 |
10.75 |
|
|
|
12 |
A" |
350 |
348 |
5.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9140.1 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 9091.7 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.316 |
|
|
|
2 |
N |
0.044 |
|
|
|
3 |
C |
-0.169 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
H |
0.151 |
|
|
|
6 |
H |
0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.472 |
-0.894 |
0.000 |
1.722 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.414 |
2.561 |
0.000 |
y |
2.561 |
-17.086 |
0.000 |
z |
0.000 |
0.000 |
-17.616 |
|
Traceless |
| x | y | z |
x |
-4.063 |
2.561 |
0.000 |
y |
2.561 |
2.430 |
0.000 |
z |
0.000 |
0.000 |
1.634 |
|
Polar |
3z2-r2 | 3.268 |
x2-y2 | -4.329 |
xy | 2.561 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.815 |
-1.487 |
0.000 |
y |
-1.487 |
10.139 |
0.000 |
z |
0.000 |
0.000 |
3.177 |
<r2> (average value of r
2) Å
2
<r2> |
43.140 |
(<r2>)1/2 |
6.568 |