Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3087 |
3026 |
25.95 |
|
|
|
2 |
A' |
3012 |
2953 |
21.96 |
|
|
|
3 |
A' |
2959 |
2901 |
30.02 |
|
|
|
4 |
A' |
2796 |
2741 |
184.05 |
|
|
|
5 |
A' |
1781 |
1746 |
133.45 |
|
|
|
6 |
A' |
1502 |
1473 |
6.83 |
|
|
|
7 |
A' |
1449 |
1420 |
13.86 |
|
|
|
8 |
A' |
1415 |
1387 |
10.57 |
|
|
|
9 |
A' |
1400 |
1372 |
2.69 |
|
|
|
10 |
A' |
1347 |
1321 |
8.72 |
|
|
|
11 |
A' |
1098 |
1076 |
14.86 |
|
|
|
12 |
A' |
991 |
971 |
1.10 |
|
|
|
13 |
A' |
838 |
822 |
22.72 |
|
|
|
14 |
A' |
660 |
647 |
3.96 |
|
|
|
15 |
A' |
256 |
251 |
8.30 |
|
|
|
16 |
A" |
3091 |
3031 |
26.22 |
|
|
|
17 |
A" |
2987 |
2928 |
14.61 |
|
|
|
18 |
A" |
1497 |
1468 |
5.73 |
|
|
|
19 |
A" |
1265 |
1241 |
0.16 |
|
|
|
20 |
A" |
1126 |
1103 |
0.09 |
|
|
|
21 |
A" |
885 |
867 |
3.09 |
|
|
|
22 |
A" |
658 |
645 |
3.37 |
|
|
|
23 |
A" |
224 |
220 |
0.15 |
|
|
|
24 |
A" |
124 |
122 |
1.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18224.1 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 17866.9 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*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.449 |
|
|
|
2 |
C |
-0.350 |
|
|
|
3 |
C |
0.241 |
|
|
|
4 |
O |
-0.367 |
|
|
|
5 |
H |
0.150 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
H |
0.168 |
|
|
|
8 |
H |
0.169 |
|
|
|
9 |
H |
0.169 |
|
|
|
10 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.014 |
2.493 |
0.000 |
2.493 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.004 |
-1.560 |
0.000 |
y |
-1.560 |
-27.779 |
0.000 |
z |
0.000 |
0.000 |
-23.885 |
|
Traceless |
| x | y | z |
x |
1.828 |
-1.560 |
0.000 |
y |
-1.560 |
-3.834 |
0.000 |
z |
0.000 |
0.000 |
2.007 |
|
Polar |
3z2-r2 | 4.013 |
x2-y2 | 3.775 |
xy | -1.560 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.699 |
0.045 |
0.000 |
y |
0.045 |
5.816 |
0.000 |
z |
0.000 |
0.000 |
4.021 |
<r2> (average value of r
2) Å
2
<r2> |
85.346 |
(<r2>)1/2 |
9.238 |