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' |
3181 |
3118 |
6.79 |
|
|
|
2 |
A' |
3129 |
3067 |
12.42 |
|
|
|
3 |
A' |
2933 |
2876 |
88.87 |
|
|
|
4 |
A' |
2819 |
2763 |
299.40 |
|
|
|
5 |
A' |
1668 |
1635 |
207.04 |
|
|
|
6 |
A' |
1631 |
1599 |
189.26 |
|
|
|
7 |
A' |
1462 |
1434 |
56.78 |
|
|
|
8 |
A' |
1395 |
1367 |
34.36 |
|
|
|
9 |
A' |
1380 |
1353 |
48.75 |
|
|
|
10 |
A' |
1281 |
1256 |
126.05 |
|
|
|
11 |
A' |
1099 |
1077 |
6.67 |
|
|
|
12 |
A' |
1001 |
982 |
29.16 |
|
|
|
13 |
A' |
880 |
862 |
5.86 |
|
|
|
14 |
A' |
522 |
512 |
15.85 |
|
|
|
15 |
A' |
289 |
284 |
9.68 |
|
|
|
16 |
A" |
1019 |
999 |
64.24 |
|
|
|
17 |
A" |
995 |
976 |
12.96 |
|
|
|
18 |
A" |
905 |
887 |
32.36 |
|
|
|
19 |
A" |
764 |
749 |
28.60 |
|
|
|
20 |
A" |
378 |
371 |
5.57 |
|
|
|
21 |
A" |
301 |
295 |
3.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14515.7 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 14231.2 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 |
-0.242 |
|
|
|
2 |
C |
0.208 |
|
|
|
3 |
C |
0.145 |
|
|
|
4 |
O |
-0.477 |
|
|
|
5 |
O |
-0.525 |
|
|
|
6 |
H |
0.440 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.129 |
|
|
|
9 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.679 |
2.455 |
0.000 |
2.548 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.558 |
0.457 |
0.000 |
y |
0.457 |
-27.885 |
0.000 |
z |
0.000 |
0.000 |
-29.479 |
|
Traceless |
| x | y | z |
x |
0.124 |
0.457 |
0.000 |
y |
0.457 |
1.133 |
0.000 |
z |
0.000 |
0.000 |
-1.257 |
|
Polar |
3z2-r2 | -2.514 |
x2-y2 | -0.673 |
xy | 0.457 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.993 |
0.274 |
0.000 |
y |
0.274 |
6.291 |
0.000 |
z |
0.000 |
0.000 |
2.398 |
<r2> (average value of r
2) Å
2
<r2> |
101.652 |
(<r2>)1/2 |
10.082 |