Vibrational Frequencies calculated at M06-2X/STO-3G
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' |
3605 |
3605 |
28.43 |
51.04 |
0.13 |
0.23 |
2 |
A' |
3561 |
3561 |
29.72 |
20.64 |
0.45 |
0.62 |
3 |
A' |
3553 |
3553 |
19.40 |
61.36 |
0.52 |
0.68 |
4 |
A' |
1728 |
1728 |
8.88 |
1.46 |
0.16 |
0.28 |
5 |
A' |
1522 |
1522 |
33.48 |
19.84 |
0.45 |
0.62 |
6 |
A' |
1498 |
1498 |
1.23 |
6.98 |
0.23 |
0.37 |
7 |
A' |
1334 |
1334 |
3.92 |
4.69 |
0.44 |
0.61 |
8 |
A' |
1232 |
1232 |
4.56 |
13.20 |
0.36 |
0.53 |
9 |
A' |
1180 |
1180 |
3.45 |
3.59 |
0.21 |
0.34 |
10 |
A' |
1117 |
1117 |
0.32 |
7.99 |
0.57 |
0.72 |
11 |
A' |
1071 |
1071 |
15.20 |
3.32 |
0.17 |
0.28 |
12 |
A' |
954 |
954 |
2.02 |
5.08 |
0.75 |
0.86 |
13 |
A' |
944 |
944 |
1.31 |
0.20 |
0.72 |
0.84 |
14 |
A" |
971 |
971 |
0.06 |
0.78 |
0.75 |
0.86 |
15 |
A" |
931 |
931 |
0.73 |
2.39 |
0.75 |
0.86 |
16 |
A" |
828 |
828 |
26.86 |
1.23 |
0.75 |
0.86 |
17 |
A" |
652 |
652 |
4.81 |
0.04 |
0.75 |
0.86 |
18 |
A" |
602 |
602 |
0.89 |
1.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13641.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13641.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.120 |
|
|
|
2 |
C |
-0.021 |
|
|
|
3 |
C |
0.023 |
|
|
|
4 |
N |
-0.113 |
|
|
|
5 |
O |
-0.078 |
|
|
|
6 |
H |
0.098 |
|
|
|
7 |
H |
0.103 |
|
|
|
8 |
H |
0.109 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.952 |
1.423 |
0.000 |
2.416 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.826 |
-2.161 |
0.000 |
y |
-2.161 |
-24.359 |
0.000 |
z |
0.000 |
0.000 |
-26.835 |
|
Traceless |
| x | y | z |
x |
-1.229 |
-2.161 |
0.000 |
y |
-2.161 |
2.471 |
0.000 |
z |
0.000 |
0.000 |
-1.242 |
|
Polar |
3z2-r2 | -2.484 |
x2-y2 | -2.467 |
xy | -2.161 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.734 |
-0.291 |
0.000 |
y |
-0.291 |
4.295 |
0.000 |
z |
0.000 |
0.000 |
0.792 |
<r2> (average value of r
2) Å
2
<r2> |
77.849 |
(<r2>)1/2 |
8.823 |