Vibrational Frequencies calculated at M06-2X/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' |
3219 |
3065 |
0.83 |
|
|
|
2 |
A' |
3115 |
2966 |
0.38 |
|
|
|
3 |
A' |
1523 |
1450 |
88.47 |
|
|
|
4 |
A' |
1481 |
1410 |
18.11 |
|
|
|
5 |
A' |
1419 |
1351 |
8.39 |
|
|
|
6 |
A' |
1143 |
1088 |
1.35 |
|
|
|
7 |
A' |
966 |
919 |
8.94 |
|
|
|
8 |
A' |
685 |
652 |
25.30 |
|
|
|
9 |
A' |
620 |
591 |
5.65 |
|
|
|
10 |
A" |
3244 |
3089 |
0.17 |
|
|
|
11 |
A" |
1748 |
1664 |
430.32 |
|
|
|
12 |
A" |
1472 |
1402 |
34.76 |
|
|
|
13 |
A" |
1124 |
1070 |
12.84 |
|
|
|
14 |
A" |
493 |
469 |
1.15 |
|
|
|
15 |
A" |
93i |
89i |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11078.7 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 10549.2 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.378 |
|
|
|
2 |
N |
0.085 |
|
|
|
3 |
H |
0.213 |
|
|
|
4 |
H |
0.206 |
|
|
|
5 |
H |
0.206 |
|
|
|
6 |
O |
-0.167 |
|
|
|
7 |
O |
-0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.025 |
-3.880 |
0.000 |
3.880 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.831 |
-0.093 |
0.000 |
y |
-0.093 |
-22.355 |
0.000 |
z |
0.000 |
0.000 |
-26.826 |
|
Traceless |
| x | y | z |
x |
2.759 |
-0.093 |
0.000 |
y |
-0.093 |
1.974 |
0.000 |
z |
0.000 |
0.000 |
-4.733 |
|
Polar |
3z2-r2 | -9.466 |
x2-y2 | 0.524 |
xy | -0.093 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.025 |
-0.043 |
0.000 |
y |
-0.043 |
4.414 |
0.000 |
z |
0.000 |
0.000 |
5.524 |
<r2> (average value of r
2) Å
2
<r2> |
63.983 |
(<r2>)1/2 |
7.999 |