Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
2936 |
2897 |
93.84 |
131.88 |
0.28 |
0.44 |
2 |
A1 |
1856 |
1832 |
25.96 |
49.68 |
0.17 |
0.28 |
3 |
A1 |
1407 |
1388 |
0.22 |
3.61 |
0.42 |
0.59 |
4 |
A1 |
1090 |
1076 |
93.78 |
2.33 |
0.09 |
0.16 |
5 |
A1 |
516 |
510 |
0.11 |
11.27 |
0.22 |
0.36 |
6 |
A1 |
270 |
266 |
12.63 |
0.68 |
0.22 |
0.37 |
7 |
A2 |
985 |
972 |
0.00 |
0.35 |
0.75 |
0.86 |
8 |
A2 |
173 |
171 |
0.00 |
0.36 |
0.75 |
0.86 |
9 |
B1 |
993 |
980 |
0.04 |
2.04 |
0.75 |
0.86 |
10 |
B1 |
128 |
127 |
4.80 |
0.08 |
0.75 |
0.86 |
11 |
B2 |
2914 |
2876 |
2.18 |
0.68 |
0.75 |
0.86 |
12 |
B2 |
1778 |
1755 |
663.65 |
2.31 |
0.75 |
0.86 |
13 |
B2 |
1352 |
1334 |
4.89 |
4.35 |
0.75 |
0.86 |
14 |
B2 |
983 |
970 |
658.15 |
2.99 |
0.75 |
0.86 |
15 |
B2 |
692 |
683 |
48.35 |
0.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9035.7 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 8918.2 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.487 |
|
|
|
2 |
C |
0.689 |
|
|
|
3 |
C |
0.689 |
|
|
|
4 |
O |
-0.570 |
|
|
|
5 |
O |
-0.570 |
|
|
|
6 |
H |
0.124 |
|
|
|
7 |
H |
0.124 |
|
|
|
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 |
-3.215 |
3.215 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.463 |
0.000 |
0.000 |
y |
0.000 |
-38.926 |
0.000 |
z |
0.000 |
0.000 |
-26.198 |
|
Traceless |
| x | y | z |
x |
6.099 |
0.000 |
0.000 |
y |
0.000 |
-12.596 |
0.000 |
z |
0.000 |
0.000 |
6.497 |
|
Polar |
3z2-r2 | 12.993 |
x2-y2 | 12.463 |
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 |
3.471 |
0.000 |
0.000 |
y |
0.000 |
8.441 |
0.000 |
z |
0.000 |
0.000 |
5.087 |
<r2> (average value of r
2) Å
2
<r2> |
126.097 |
(<r2>)1/2 |
11.229 |