Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3409 |
3365 |
43.55 |
|
|
|
2 |
A' |
3093 |
3053 |
9.44 |
|
|
|
3 |
A' |
2978 |
2940 |
1.39 |
|
|
|
4 |
A' |
2129 |
2102 |
40.97 |
|
|
|
5 |
A' |
1689 |
1667 |
197.44 |
|
|
|
6 |
A' |
1432 |
1413 |
18.61 |
|
|
|
7 |
A' |
1350 |
1333 |
33.06 |
|
|
|
8 |
A' |
1175 |
1160 |
144.10 |
|
|
|
9 |
A' |
951 |
938 |
38.96 |
|
|
|
10 |
A' |
726 |
717 |
12.34 |
|
|
|
11 |
A' |
626 |
618 |
45.81 |
|
|
|
12 |
A' |
582 |
575 |
4.77 |
|
|
|
13 |
A' |
429 |
424 |
2.52 |
|
|
|
14 |
A' |
159 |
157 |
5.22 |
|
|
|
15 |
A" |
3040 |
3000 |
5.32 |
|
|
|
16 |
A" |
1436 |
1418 |
9.18 |
|
|
|
17 |
A" |
1014 |
1000 |
4.66 |
|
|
|
18 |
A" |
694 |
685 |
33.27 |
|
|
|
19 |
A" |
576 |
568 |
3.01 |
|
|
|
20 |
A" |
213 |
210 |
1.76 |
|
|
|
21 |
A" |
94 |
93 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13897.7 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 13717.0 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.319 |
|
|
|
2 |
C |
0.073 |
|
|
|
3 |
O |
-0.669 |
|
|
|
4 |
C |
0.481 |
|
|
|
5 |
C |
-0.202 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
H |
0.204 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.033 |
-2.269 |
0.000 |
3.046 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.437 |
5.064 |
0.000 |
y |
5.064 |
-26.708 |
0.000 |
z |
0.000 |
0.000 |
-29.237 |
|
Traceless |
| x | y | z |
x |
-1.465 |
5.064 |
0.000 |
y |
5.064 |
2.629 |
0.000 |
z |
0.000 |
0.000 |
-1.164 |
|
Polar |
3z2-r2 | -2.329 |
x2-y2 | -2.729 |
xy | 5.064 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.640 |
0.964 |
0.000 |
y |
0.964 |
10.661 |
0.000 |
z |
0.000 |
0.000 |
5.355 |
<r2> (average value of r
2) Å
2
<r2> |
117.626 |
(<r2>)1/2 |
10.846 |