Vibrational Frequencies calculated at B97D3/6-311G**
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' |
3751 |
3698 |
14.01 |
|
|
|
2 |
A' |
3434 |
3385 |
45.60 |
|
|
|
3 |
A' |
2903 |
2861 |
61.11 |
|
|
|
4 |
A' |
2177 |
2145 |
1.16 |
|
|
|
5 |
A' |
1469 |
1448 |
1.68 |
|
|
|
6 |
A' |
1425 |
1404 |
21.69 |
|
|
|
7 |
A' |
1235 |
1217 |
74.01 |
|
|
|
8 |
A' |
1013 |
998 |
119.41 |
|
|
|
9 |
A' |
897 |
884 |
6.76 |
|
|
|
10 |
A' |
667 |
657 |
33.12 |
|
|
|
11 |
A' |
535 |
527 |
3.71 |
|
|
|
12 |
A' |
200 |
197 |
7.40 |
|
|
|
13 |
A" |
2922 |
2880 |
47.41 |
|
|
|
14 |
A" |
1222 |
1205 |
0.06 |
|
|
|
15 |
A" |
995 |
981 |
5.67 |
|
|
|
16 |
A" |
599 |
591 |
43.98 |
|
|
|
17 |
A" |
274 |
270 |
12.57 |
|
|
|
18 |
A" |
162 |
159 |
115.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12938.5 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 12753.5 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.002 |
|
|
|
2 |
C |
-0.016 |
|
|
|
3 |
C |
-0.169 |
|
|
|
4 |
O |
-0.387 |
|
|
|
5 |
H |
0.118 |
|
|
|
6 |
H |
0.118 |
|
|
|
7 |
H |
0.097 |
|
|
|
8 |
H |
0.242 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.785 |
-0.631 |
0.000 |
1.894 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.510 |
4.783 |
0.000 |
y |
4.783 |
-16.708 |
0.000 |
z |
0.000 |
0.000 |
-24.700 |
|
Traceless |
| x | y | z |
x |
-2.806 |
4.783 |
0.000 |
y |
4.783 |
7.397 |
0.000 |
z |
0.000 |
0.000 |
-4.591 |
|
Polar |
3z2-r2 | -9.183 |
x2-y2 | -6.802 |
xy | 4.783 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.364 |
1.532 |
0.000 |
y |
1.532 |
7.566 |
0.000 |
z |
0.000 |
0.000 |
3.316 |
<r2> (average value of r
2) Å
2
<r2> |
84.879 |
(<r2>)1/2 |
9.213 |