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 |
A1 |
3144 |
2993 |
11.36 |
222.19 |
0.10 |
0.18 |
2 |
A1 |
1560 |
1486 |
5.33 |
3.35 |
0.31 |
0.47 |
3 |
A1 |
1336 |
1272 |
18.30 |
33.11 |
0.15 |
0.26 |
4 |
A1 |
1172 |
1116 |
0.00 |
0.70 |
0.27 |
0.42 |
5 |
A1 |
935 |
890 |
76.02 |
12.24 |
0.70 |
0.82 |
6 |
A2 |
3227 |
3072 |
0.00 |
117.15 |
0.75 |
0.86 |
7 |
A2 |
1174 |
1118 |
0.00 |
3.07 |
0.75 |
0.86 |
8 |
A2 |
1054 |
1004 |
0.00 |
0.29 |
0.75 |
0.86 |
9 |
B1 |
3239 |
3084 |
38.99 |
20.83 |
0.75 |
0.86 |
10 |
B1 |
1184 |
1127 |
5.33 |
7.15 |
0.75 |
0.86 |
11 |
B1 |
817 |
778 |
0.15 |
4.43 |
0.75 |
0.86 |
12 |
B2 |
3137 |
2987 |
28.58 |
10.16 |
0.75 |
0.86 |
13 |
B2 |
1511 |
1438 |
0.02 |
6.59 |
0.75 |
0.86 |
14 |
B2 |
1162 |
1106 |
0.80 |
1.68 |
0.75 |
0.86 |
15 |
B2 |
934 |
890 |
9.67 |
5.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12792.5 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 12181.0 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.337 |
|
|
|
2 |
C |
-0.144 |
|
|
|
3 |
C |
-0.144 |
|
|
|
4 |
H |
0.156 |
|
|
|
5 |
H |
0.156 |
|
|
|
6 |
H |
0.156 |
|
|
|
7 |
H |
0.156 |
|
|
|
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 |
-2.104 |
2.104 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.437 |
0.000 |
0.000 |
y |
0.000 |
-16.443 |
0.000 |
z |
0.000 |
0.000 |
-21.153 |
|
Traceless |
| x | y | z |
x |
1.361 |
0.000 |
0.000 |
y |
0.000 |
2.852 |
0.000 |
z |
0.000 |
0.000 |
-4.213 |
|
Polar |
3z2-r2 | -8.425 |
x2-y2 | -0.994 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.604 |
0.000 |
0.000 |
y |
0.000 |
4.528 |
0.000 |
z |
0.000 |
0.000 |
3.255 |
<r2> (average value of r
2) Å
2
<r2> |
36.471 |
(<r2>)1/2 |
6.039 |