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 |
3275 |
3128 |
8.67 |
|
|
|
2 |
A |
3163 |
3021 |
13.03 |
|
|
|
3 |
A |
3129 |
2989 |
19.04 |
|
|
|
4 |
A |
3098 |
2959 |
36.44 |
|
|
|
5 |
A |
3035 |
2898 |
43.12 |
|
|
|
6 |
A |
1516 |
1448 |
18.33 |
|
|
|
7 |
A |
1508 |
1440 |
2.79 |
|
|
|
8 |
A |
1501 |
1434 |
7.69 |
|
|
|
9 |
A |
1464 |
1398 |
2.72 |
|
|
|
10 |
A |
1323 |
1263 |
174.34 |
|
|
|
11 |
A |
1270 |
1213 |
20.62 |
|
|
|
12 |
A |
1187 |
1134 |
3.06 |
|
|
|
13 |
A |
1151 |
1099 |
5.46 |
|
|
|
14 |
A |
1007 |
962 |
30.65 |
|
|
|
15 |
A |
604 |
577 |
42.53 |
|
|
|
16 |
A |
445 |
425 |
3.60 |
|
|
|
17 |
A |
290 |
277 |
6.11 |
|
|
|
18 |
A |
188 |
179 |
1.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14576.3 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 13921.8 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 |
O |
-0.201 |
|
|
|
2 |
C |
-0.121 |
|
|
|
3 |
C |
-0.216 |
|
|
|
4 |
H |
0.113 |
|
|
|
5 |
H |
0.093 |
|
|
|
6 |
H |
0.085 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
H |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.821 |
0.998 |
-0.282 |
1.323 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.825 |
-0.137 |
-0.454 |
y |
-0.137 |
-19.837 |
-0.363 |
z |
-0.454 |
-0.363 |
-20.617 |
|
Traceless |
| x | y | z |
x |
3.403 |
-0.137 |
-0.454 |
y |
-0.137 |
-1.116 |
-0.363 |
z |
-0.454 |
-0.363 |
-2.286 |
|
Polar |
3z2-r2 | -4.573 |
x2-y2 | 3.013 |
xy | -0.137 |
xz | -0.454 |
yz | -0.363 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.391 |
0.070 |
0.001 |
y |
0.070 |
4.027 |
-0.060 |
z |
0.001 |
-0.060 |
3.699 |
<r2> (average value of r
2) Å
2
<r2> |
48.324 |
(<r2>)1/2 |
6.952 |