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 |
3241 |
3241 |
0.02 |
228.79 |
0.12 |
0.22 |
2 |
A1 |
3210 |
3210 |
2.17 |
42.41 |
0.26 |
0.41 |
3 |
A1 |
1473 |
1473 |
17.75 |
68.45 |
0.10 |
0.19 |
4 |
A1 |
1378 |
1378 |
1.68 |
13.49 |
0.40 |
0.57 |
5 |
A1 |
1135 |
1135 |
0.12 |
35.69 |
0.11 |
0.21 |
6 |
A1 |
1066 |
1066 |
5.41 |
7.33 |
0.11 |
0.20 |
7 |
A1 |
982 |
982 |
42.41 |
2.34 |
0.19 |
0.31 |
8 |
A1 |
865 |
865 |
15.50 |
0.12 |
0.49 |
0.66 |
9 |
A2 |
825 |
825 |
0.00 |
0.21 |
0.75 |
0.86 |
10 |
A2 |
682 |
682 |
0.00 |
1.65 |
0.75 |
0.86 |
11 |
A2 |
596 |
596 |
0.00 |
0.01 |
0.75 |
0.86 |
12 |
B1 |
791 |
791 |
0.01 |
1.61 |
0.75 |
0.86 |
13 |
B1 |
720 |
720 |
112.95 |
0.07 |
0.75 |
0.86 |
14 |
B1 |
604 |
604 |
20.94 |
0.77 |
0.75 |
0.86 |
15 |
B2 |
3234 |
3234 |
1.98 |
17.19 |
0.75 |
0.86 |
16 |
B2 |
3199 |
3199 |
3.50 |
105.49 |
0.75 |
0.86 |
17 |
B2 |
1547 |
1547 |
0.10 |
0.11 |
0.75 |
0.86 |
18 |
B2 |
1242 |
1242 |
0.03 |
0.63 |
0.75 |
0.86 |
19 |
B2 |
1151 |
1151 |
18.05 |
0.32 |
0.75 |
0.86 |
20 |
B2 |
1020 |
1020 |
1.17 |
5.25 |
0.75 |
0.86 |
21 |
B2 |
872 |
872 |
0.88 |
1.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14917.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14917.1 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 |
O |
-0.364 |
|
|
|
2 |
C |
0.236 |
|
|
|
3 |
C |
0.236 |
|
|
|
4 |
C |
0.946 |
|
|
|
5 |
C |
0.946 |
|
|
|
6 |
H |
-0.505 |
|
|
|
7 |
H |
-0.505 |
|
|
|
8 |
H |
-0.494 |
|
|
|
9 |
H |
-0.494 |
|
|
|
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 |
-0.634 |
0.634 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.102 |
0.000 |
0.000 |
y |
0.000 |
-24.561 |
0.000 |
z |
0.000 |
0.000 |
-28.337 |
|
Traceless |
| x | y | z |
x |
-5.653 |
0.000 |
0.000 |
y |
0.000 |
5.659 |
0.000 |
z |
0.000 |
0.000 |
-0.006 |
|
Polar |
3z2-r2 | -0.012 |
x2-y2 | -7.541 |
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 |
5.335 |
0.000 |
0.000 |
y |
0.000 |
9.024 |
0.000 |
z |
0.000 |
0.000 |
8.180 |
<r2> (average value of r
2) Å
2
<r2> |
82.727 |
(<r2>)1/2 |
9.095 |