Vibrational Frequencies calculated at M06-2X/aug-cc-pVDZ
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 |
3866 |
3866 |
47.76 |
|
|
|
2 |
A |
3214 |
3214 |
3.47 |
|
|
|
3 |
A |
1533 |
1533 |
36.62 |
|
|
|
4 |
A |
1306 |
1306 |
0.70 |
|
|
|
5 |
A |
1226 |
1226 |
24.77 |
|
|
|
6 |
A |
972 |
972 |
85.18 |
|
|
|
7 |
A |
966 |
966 |
8.41 |
|
|
|
8 |
A |
545 |
545 |
77.72 |
|
|
|
9 |
A |
504 |
504 |
26.71 |
|
|
|
10 |
A |
345 |
345 |
18.55 |
|
|
|
11 |
A |
127 |
127 |
0.00 |
|
|
|
12 |
B |
3866 |
3866 |
59.23 |
|
|
|
13 |
B |
3214 |
3214 |
5.17 |
|
|
|
14 |
B |
2088 |
2088 |
389.48 |
|
|
|
15 |
B |
1396 |
1396 |
79.23 |
|
|
|
16 |
B |
1267 |
1267 |
4.00 |
|
|
|
17 |
B |
1142 |
1142 |
567.18 |
|
|
|
18 |
B |
902 |
902 |
14.95 |
|
|
|
19 |
B |
639 |
639 |
51.07 |
|
|
|
20 |
B |
487 |
487 |
93.50 |
|
|
|
21 |
B |
154 |
154 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14879.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14879.0 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.429 |
|
|
|
2 |
C |
0.994 |
|
|
|
3 |
C |
0.994 |
|
|
|
4 |
O |
-0.436 |
|
|
|
5 |
O |
-0.436 |
|
|
|
6 |
H |
-0.460 |
|
|
|
7 |
H |
-0.460 |
|
|
|
8 |
H |
0.116 |
|
|
|
9 |
H |
0.116 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.531 |
0.531 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.701 |
-1.581 |
0.000 |
y |
-1.581 |
-35.900 |
0.000 |
z |
0.000 |
0.000 |
-27.270 |
|
Traceless |
| x | y | z |
x |
4.884 |
-1.581 |
0.000 |
y |
-1.581 |
-8.914 |
0.000 |
z |
0.000 |
0.000 |
4.030 |
|
Polar |
3z2-r2 | 8.060 |
x2-y2 | 9.199 |
xy | -1.581 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.762 |
0.895 |
0.000 |
y |
0.895 |
11.408 |
0.000 |
z |
0.000 |
0.000 |
5.559 |
<r2> (average value of r
2) Å
2
<r2> |
148.016 |
(<r2>)1/2 |
12.166 |