Vibrational Frequencies calculated at B3LYPultrafine/6-31G(2df,p)
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' |
3147 |
3037 |
1.29 |
|
|
|
2 |
A' |
3081 |
2973 |
13.41 |
|
|
|
3 |
A' |
2024 |
1953 |
173.61 |
|
|
|
4 |
A' |
1508 |
1455 |
1.69 |
|
|
|
5 |
A' |
1237 |
1193 |
8.61 |
|
|
|
6 |
A' |
938 |
905 |
324.92 |
|
|
|
7 |
A' |
726 |
700 |
65.22 |
|
|
|
8 |
A' |
495 |
478 |
22.29 |
|
|
|
9 |
A" |
3251 |
3137 |
2.63 |
|
|
|
10 |
A" |
1152 |
1111 |
6.18 |
|
|
|
11 |
A" |
973 |
939 |
8.08 |
|
|
|
12 |
A" |
351 |
339 |
2.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9440.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9110.0 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 B3LYPultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.295 |
|
|
|
2 |
N |
0.159 |
|
|
|
3 |
C |
-0.288 |
|
|
|
4 |
H |
0.137 |
|
|
|
5 |
H |
0.137 |
|
|
|
6 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.313 |
-0.987 |
0.000 |
1.642 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.924 |
2.196 |
0.000 |
y |
2.196 |
-16.422 |
0.000 |
z |
0.000 |
0.000 |
-16.935 |
|
Traceless |
| x | y | z |
x |
-3.245 |
2.196 |
0.000 |
y |
2.196 |
2.008 |
0.000 |
z |
0.000 |
0.000 |
1.237 |
|
Polar |
3z2-r2 | 2.475 |
x2-y2 | -3.502 |
xy | 2.196 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.666 |
-0.702 |
0.000 |
y |
-0.702 |
8.680 |
0.000 |
z |
0.000 |
0.000 |
2.904 |
<r2> (average value of r
2) Å
2
<r2> |
41.761 |
(<r2>)1/2 |
6.462 |