Vibrational Frequencies calculated at M06-2X/3-21G*
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' |
3250 |
3079 |
0.42 |
|
|
|
2 |
A' |
3187 |
3019 |
0.96 |
|
|
|
3 |
A' |
3162 |
2995 |
0.18 |
|
|
|
4 |
A' |
2377 |
2252 |
3.46 |
|
|
|
5 |
A' |
1714 |
1623 |
0.69 |
|
|
|
6 |
A' |
1500 |
1421 |
7.75 |
|
|
|
7 |
A' |
1362 |
1290 |
0.06 |
|
|
|
8 |
A' |
1152 |
1092 |
5.93 |
|
|
|
9 |
A' |
890 |
843 |
1.01 |
|
|
|
10 |
A' |
630 |
597 |
0.12 |
|
|
|
11 |
A' |
266 |
252 |
1.51 |
|
|
|
12 |
A" |
1054 |
998 |
1.79 |
|
|
|
13 |
A" |
1028 |
974 |
76.93 |
|
|
|
14 |
A" |
774 |
733 |
13.72 |
|
|
|
15 |
A" |
395 |
374 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11370.3 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 10770.0 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 M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.259 |
|
|
|
2 |
N |
-0.446 |
|
|
|
3 |
C |
-0.204 |
|
|
|
4 |
H |
0.265 |
|
|
|
5 |
C |
-0.338 |
|
|
|
6 |
H |
0.235 |
|
|
|
7 |
H |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.907 |
3.210 |
0.000 |
3.734 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.045 |
-2.624 |
0.000 |
y |
-2.624 |
-25.435 |
0.000 |
z |
0.000 |
0.000 |
-24.831 |
|
Traceless |
| x | y | z |
x |
3.088 |
-2.624 |
0.000 |
y |
-2.624 |
-1.997 |
0.000 |
z |
0.000 |
0.000 |
-1.091 |
|
Polar |
3z2-r2 | -2.181 |
x2-y2 | 3.390 |
xy | -2.624 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.752 |
1.757 |
0.000 |
y |
1.757 |
5.616 |
0.000 |
z |
0.000 |
0.000 |
1.644 |
<r2> (average value of r
2) Å
2
<r2> |
78.111 |
(<r2>)1/2 |
8.838 |