Vibrational Frequencies calculated at B97D3/daug-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 |
3272 |
3272 |
0.02 |
|
|
|
2 |
A1 |
1858 |
1858 |
633.59 |
|
|
|
3 |
A1 |
1623 |
1623 |
5.18 |
|
|
|
4 |
A1 |
1144 |
1144 |
98.98 |
|
|
|
5 |
A1 |
1076 |
1076 |
47.06 |
|
|
|
6 |
A1 |
850 |
850 |
38.99 |
|
|
|
7 |
A1 |
724 |
724 |
3.38 |
|
|
|
8 |
A2 |
775 |
775 |
0.00 |
|
|
|
9 |
A2 |
563 |
563 |
0.00 |
|
|
|
10 |
B1 |
740 |
740 |
0.10 |
|
|
|
11 |
B1 |
680 |
680 |
83.26 |
|
|
|
12 |
B1 |
241 |
241 |
0.50 |
|
|
|
13 |
B2 |
3245 |
3245 |
5.11 |
|
|
|
14 |
B2 |
1315 |
1315 |
19.37 |
|
|
|
15 |
B2 |
1057 |
1057 |
84.81 |
|
|
|
16 |
B2 |
961 |
961 |
37.98 |
|
|
|
17 |
B2 |
855 |
855 |
2.41 |
|
|
|
18 |
B2 |
499 |
499 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10739.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10739.4 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.331 |
|
|
|
2 |
O |
-1.022 |
|
|
|
3 |
O |
-0.357 |
|
|
|
4 |
O |
-0.357 |
|
|
|
5 |
C |
1.592 |
|
|
|
6 |
C |
1.592 |
|
|
|
7 |
H |
-0.889 |
|
|
|
8 |
H |
-0.889 |
|
|
|
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 |
-4.452 |
4.452 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.348 |
0.000 |
0.000 |
y |
0.000 |
-32.666 |
0.000 |
z |
0.000 |
0.000 |
-33.845 |
|
Traceless |
| x | y | z |
x |
-0.092 |
0.000 |
0.000 |
y |
0.000 |
0.930 |
0.000 |
z |
0.000 |
0.000 |
-0.838 |
|
Polar |
3z2-r2 | -1.675 |
x2-y2 | -0.682 |
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 |
4.604 |
0.000 |
0.000 |
y |
0.000 |
6.978 |
0.000 |
z |
0.000 |
0.000 |
8.962 |
<r2> (average value of r
2) Å
2
<r2> |
116.480 |
(<r2>)1/2 |
10.793 |