Vibrational Frequencies calculated at B97D3/6-31+G**
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' |
3111 |
3057 |
12.04 |
52.80 |
0.71 |
0.83 |
2 |
A' |
2981 |
2929 |
3.98 |
174.94 |
0.01 |
0.02 |
3 |
A' |
2818 |
2769 |
155.22 |
179.90 |
0.35 |
0.52 |
4 |
A' |
1759 |
1729 |
195.13 |
11.97 |
0.53 |
0.69 |
5 |
A' |
1436 |
1411 |
23.27 |
14.10 |
0.63 |
0.77 |
6 |
A' |
1394 |
1370 |
11.10 |
5.02 |
0.49 |
0.66 |
7 |
A' |
1348 |
1325 |
27.03 |
5.34 |
0.72 |
0.84 |
8 |
A' |
1104 |
1085 |
26.07 |
2.61 |
0.30 |
0.46 |
9 |
A' |
866 |
851 |
11.13 |
6.61 |
0.48 |
0.65 |
10 |
A' |
499 |
491 |
11.34 |
1.43 |
0.43 |
0.60 |
11 |
A" |
3046 |
2993 |
8.74 |
73.45 |
0.75 |
0.86 |
12 |
A" |
1445 |
1420 |
12.62 |
7.38 |
0.75 |
0.86 |
13 |
A" |
1101 |
1082 |
0.16 |
1.40 |
0.75 |
0.86 |
14 |
A" |
752 |
739 |
1.26 |
5.91 |
0.75 |
0.86 |
15 |
A" |
142 |
140 |
0.65 |
1.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11900.4 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 11695.7 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.209 |
|
|
|
2 |
C |
-0.521 |
|
|
|
3 |
O |
-0.345 |
|
|
|
4 |
H |
0.110 |
|
|
|
5 |
H |
0.190 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.889 |
-0.340 |
0.000 |
2.909 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.360 |
-0.780 |
0.000 |
y |
-0.780 |
-18.097 |
0.000 |
z |
0.000 |
0.000 |
-18.033 |
|
Traceless |
| x | y | z |
x |
-3.295 |
-0.780 |
0.000 |
y |
-0.780 |
1.600 |
0.000 |
z |
0.000 |
0.000 |
1.695 |
|
Polar |
3z2-r2 | 3.390 |
x2-y2 | -3.263 |
xy | -0.780 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.408 |
0.216 |
0.000 |
y |
0.216 |
4.396 |
0.000 |
z |
0.000 |
0.000 |
3.164 |
<r2> (average value of r
2) Å
2
<r2> |
47.533 |
(<r2>)1/2 |
6.894 |