Vibrational Frequencies calculated at M06-2X/6-31G*
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 |
3917 |
3710 |
78.46 |
|
|
|
2 |
A |
3800 |
3598 |
28.66 |
|
|
|
3 |
A |
3743 |
3544 |
77.89 |
|
|
|
4 |
A |
3210 |
3040 |
8.98 |
|
|
|
5 |
A |
1915 |
1813 |
338.12 |
|
|
|
6 |
A |
1717 |
1626 |
83.21 |
|
|
|
7 |
A |
1431 |
1355 |
12.46 |
|
|
|
8 |
A |
1317 |
1247 |
8.81 |
|
|
|
9 |
A |
1170 |
1108 |
287.19 |
|
|
|
10 |
A |
1093 |
1035 |
1.36 |
|
|
|
11 |
A |
714 |
676 |
173.04 |
|
|
|
12 |
A |
645 |
611 |
53.28 |
|
|
|
13 |
A |
515 |
487 |
265.94 |
|
|
|
14 |
A |
241 |
228 |
126.02 |
|
|
|
15 |
A |
232 |
219 |
96.20 |
|
|
|
16 |
A |
175 |
166 |
0.75 |
|
|
|
17 |
A |
134 |
127 |
14.90 |
|
|
|
18 |
A |
121 |
114 |
9.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13043.4 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12352.1 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.430 |
|
|
|
2 |
O |
-0.832 |
|
|
|
3 |
O |
-0.602 |
|
|
|
4 |
H |
0.408 |
|
|
|
5 |
H |
0.435 |
|
|
|
6 |
C |
0.381 |
|
|
|
7 |
O |
-0.427 |
|
|
|
8 |
H |
0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.990 |
2.338 |
1.376 |
2.888 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.160 |
-1.608 |
4.381 |
y |
-1.608 |
-20.682 |
-0.681 |
z |
4.381 |
-0.681 |
-22.277 |
|
Traceless |
| x | y | z |
x |
-6.680 |
-1.608 |
4.381 |
y |
-1.608 |
4.537 |
-0.681 |
z |
4.381 |
-0.681 |
2.143 |
|
Polar |
3z2-r2 | 4.286 |
x2-y2 | -7.478 |
xy | -1.608 |
xz | 4.381 |
yz | -0.681 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.189 |
0.020 |
0.229 |
y |
0.020 |
3.445 |
-0.021 |
z |
0.229 |
-0.021 |
2.080 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |