Vibrational Frequencies calculated at M06-2X/cc-pVTZ
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' |
3192 |
3049 |
3.92 |
|
|
|
2 |
A' |
3069 |
2931 |
10.19 |
|
|
|
3 |
A' |
1757 |
1678 |
167.91 |
|
|
|
4 |
A' |
1497 |
1430 |
8.13 |
|
|
|
5 |
A' |
1452 |
1387 |
1.62 |
|
|
|
6 |
A' |
1208 |
1154 |
0.83 |
|
|
|
7 |
A' |
1074 |
1026 |
161.89 |
|
|
|
8 |
A' |
919 |
877 |
110.50 |
|
|
|
9 |
A' |
769 |
735 |
78.79 |
|
|
|
10 |
A' |
382 |
365 |
3.23 |
|
|
|
11 |
A" |
3143 |
3002 |
13.02 |
|
|
|
12 |
A" |
1489 |
1422 |
10.19 |
|
|
|
13 |
A" |
1168 |
1116 |
1.35 |
|
|
|
14 |
A" |
371 |
355 |
2.58 |
|
|
|
15 |
A" |
221 |
211 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10856.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 10369.0 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.164 |
|
|
|
2 |
O |
-0.177 |
|
|
|
3 |
H |
0.121 |
|
|
|
4 |
H |
0.112 |
|
|
|
5 |
H |
0.112 |
|
|
|
6 |
N |
0.183 |
|
|
|
7 |
O |
-0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.169 |
0.207 |
0.000 |
2.179 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.743 |
0.383 |
0.000 |
y |
0.383 |
-25.566 |
0.000 |
z |
0.000 |
0.000 |
-22.042 |
|
Traceless |
| x | y | z |
x |
2.060 |
0.383 |
0.000 |
y |
0.383 |
-3.673 |
0.000 |
z |
0.000 |
0.000 |
1.613 |
|
Polar |
3z2-r2 | 3.226 |
x2-y2 | 3.823 |
xy | 0.383 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.700 |
0.703 |
0.000 |
y |
0.703 |
4.527 |
0.000 |
z |
0.000 |
0.000 |
3.062 |
<r2> (average value of r
2) Å
2
<r2> |
64.630 |
(<r2>)1/2 |
8.039 |