Vibrational Frequencies calculated at B97D3/6-31G(2df,p)
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 |
3028 |
3028 |
16.78 |
201.06 |
0.09 |
0.17 |
2 |
A1 |
1511 |
1511 |
3.38 |
4.05 |
0.75 |
0.86 |
3 |
A1 |
1281 |
1281 |
11.23 |
22.03 |
0.15 |
0.26 |
4 |
A1 |
1124 |
1124 |
0.18 |
2.90 |
0.37 |
0.54 |
5 |
A1 |
894 |
894 |
50.65 |
10.00 |
0.74 |
0.85 |
6 |
A2 |
3098 |
3098 |
0.00 |
113.73 |
0.75 |
0.86 |
7 |
A2 |
1151 |
1151 |
0.00 |
3.98 |
0.75 |
0.86 |
8 |
A2 |
1022 |
1022 |
0.00 |
0.18 |
0.75 |
0.86 |
9 |
B1 |
3116 |
3116 |
70.48 |
16.94 |
0.75 |
0.86 |
10 |
B1 |
1146 |
1146 |
2.54 |
12.85 |
0.75 |
0.86 |
11 |
B1 |
799 |
799 |
0.12 |
8.09 |
0.75 |
0.86 |
12 |
B2 |
3020 |
3020 |
51.71 |
11.11 |
0.75 |
0.86 |
13 |
B2 |
1478 |
1478 |
0.82 |
6.63 |
0.75 |
0.86 |
14 |
B2 |
1121 |
1121 |
0.56 |
2.88 |
0.75 |
0.86 |
15 |
B2 |
837 |
837 |
13.63 |
2.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12313.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12313.0 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 B97D3/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.213 |
|
|
|
2 |
C |
-0.131 |
|
|
|
3 |
C |
-0.131 |
|
|
|
4 |
H |
0.119 |
|
|
|
5 |
H |
0.119 |
|
|
|
6 |
H |
0.119 |
|
|
|
7 |
H |
0.119 |
|
|
|
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 |
-1.695 |
1.695 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.103 |
0.000 |
0.000 |
y |
0.000 |
-16.412 |
0.000 |
z |
0.000 |
0.000 |
-20.065 |
|
Traceless |
| x | y | z |
x |
1.136 |
0.000 |
0.000 |
y |
0.000 |
2.172 |
0.000 |
z |
0.000 |
0.000 |
-3.308 |
|
Polar |
3z2-r2 | -6.615 |
x2-y2 | -0.691 |
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 |
3.546 |
0.000 |
0.000 |
y |
0.000 |
4.415 |
0.000 |
z |
0.000 |
0.000 |
2.995 |
<r2> (average value of r
2) Å
2
<r2> |
36.530 |
(<r2>)1/2 |
6.044 |