Vibrational Frequencies calculated at B97D3/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3195 |
3195 |
6.77 |
|
|
|
2 |
A1 |
3116 |
3116 |
28.24 |
|
|
|
3 |
A1 |
2999 |
2999 |
72.78 |
|
|
|
4 |
A1 |
1489 |
1489 |
0.00 |
|
|
|
5 |
A1 |
1270 |
1270 |
2.44 |
|
|
|
6 |
A1 |
1080 |
1080 |
0.12 |
|
|
|
7 |
A1 |
866 |
866 |
0.23 |
|
|
|
8 |
A1 |
649 |
649 |
4.82 |
|
|
|
9 |
A1 |
407 |
407 |
0.99 |
|
|
|
10 |
A2 |
1149 |
1149 |
0.00 |
|
|
|
11 |
A2 |
1034 |
1034 |
0.00 |
|
|
|
12 |
A2 |
906 |
906 |
0.00 |
|
|
|
13 |
A2 |
837 |
837 |
0.00 |
|
|
|
14 |
B1 |
3181 |
3181 |
9.09 |
|
|
|
15 |
B1 |
1137 |
1137 |
11.27 |
|
|
|
16 |
B1 |
1091 |
1091 |
14.25 |
|
|
|
17 |
B1 |
967 |
967 |
3.10 |
|
|
|
18 |
B1 |
732 |
732 |
69.98 |
|
|
|
19 |
B2 |
3118 |
3118 |
20.37 |
|
|
|
20 |
B2 |
3001 |
3001 |
60.55 |
|
|
|
21 |
B2 |
1449 |
1449 |
0.15 |
|
|
|
22 |
B2 |
1291 |
1291 |
0.11 |
|
|
|
23 |
B2 |
1085 |
1085 |
0.35 |
|
|
|
24 |
B2 |
925 |
925 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18487.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18487.2 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.759 |
|
|
|
2 |
C |
0.759 |
|
|
|
3 |
C |
0.973 |
|
|
|
4 |
C |
0.973 |
|
|
|
5 |
H |
-0.642 |
|
|
|
6 |
H |
-0.642 |
|
|
|
7 |
H |
-0.572 |
|
|
|
8 |
H |
-0.572 |
|
|
|
9 |
H |
-0.518 |
|
|
|
10 |
H |
-0.518 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.724 |
0.724 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.093 |
0.000 |
0.000 |
y |
0.000 |
-24.487 |
0.000 |
z |
0.000 |
0.000 |
-24.349 |
|
Traceless |
| x | y | z |
x |
-2.675 |
0.000 |
0.000 |
y |
0.000 |
1.234 |
0.000 |
z |
0.000 |
0.000 |
1.441 |
|
Polar |
3z2-r2 | 2.881 |
x2-y2 | -2.606 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.675 |
0.000 |
0.000 |
y |
0.000 |
7.656 |
0.000 |
z |
0.000 |
0.000 |
6.654 |
<r2> (average value of r
2) Å
2
<r2> |
63.363 |
(<r2>)1/2 |
7.960 |