Vibrational Frequencies calculated at B1B95/6-31G(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' |
3283 |
3145 |
1.11 |
|
|
|
2 |
A' |
3204 |
3068 |
0.91 |
|
|
|
3 |
A' |
3184 |
3049 |
0.18 |
|
|
|
4 |
A' |
2366 |
2266 |
7.02 |
|
|
|
5 |
A' |
1698 |
1626 |
0.47 |
|
|
|
6 |
A' |
1439 |
1378 |
6.78 |
|
|
|
7 |
A' |
1312 |
1256 |
0.31 |
|
|
|
8 |
A' |
1103 |
1056 |
3.21 |
|
|
|
9 |
A' |
889 |
851 |
1.15 |
|
|
|
10 |
A' |
579 |
554 |
0.12 |
|
|
|
11 |
A' |
237 |
227 |
3.12 |
|
|
|
12 |
A" |
1014 |
971 |
15.76 |
|
|
|
13 |
A" |
990 |
948 |
29.58 |
|
|
|
14 |
A" |
722 |
691 |
9.96 |
|
|
|
15 |
A" |
362 |
347 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11190.0 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10716.7 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.283 |
|
|
|
2 |
N |
-0.328 |
|
|
|
3 |
C |
-0.139 |
|
|
|
4 |
H |
0.158 |
|
|
|
5 |
C |
-0.287 |
|
|
|
6 |
H |
0.159 |
|
|
|
7 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.930 |
3.337 |
0.000 |
3.855 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.906 |
-2.677 |
0.000 |
y |
-2.677 |
-25.010 |
0.000 |
z |
0.000 |
0.000 |
-23.998 |
|
Traceless |
| x | y | z |
x |
2.598 |
-2.677 |
0.000 |
y |
-2.677 |
-2.058 |
0.000 |
z |
0.000 |
0.000 |
-0.539 |
|
Polar |
3z2-r2 | -1.079 |
x2-y2 | 3.104 |
xy | -2.677 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.435 |
1.915 |
0.000 |
y |
1.915 |
6.457 |
0.000 |
z |
0.000 |
0.000 |
2.710 |
<r2> (average value of r
2) Å
2
<r2> |
77.566 |
(<r2>)1/2 |
8.807 |