Vibrational Frequencies calculated at B97D3/6-311G**
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 |
3039 |
2995 |
0.50 |
|
|
|
2 |
A |
2953 |
2911 |
0.57 |
|
|
|
3 |
A |
1493 |
1472 |
0.10 |
|
|
|
4 |
A |
1386 |
1366 |
9.66 |
|
|
|
5 |
A |
1191 |
1174 |
2.78 |
|
|
|
6 |
A |
1116 |
1100 |
0.67 |
|
|
|
7 |
A |
989 |
975 |
13.97 |
|
|
|
8 |
A |
915 |
902 |
86.17 |
|
|
|
9 |
A |
771 |
760 |
3.31 |
|
|
|
10 |
A |
708 |
698 |
3.65 |
|
|
|
11 |
A |
381 |
375 |
6.75 |
|
|
|
12 |
B |
3037 |
2994 |
59.09 |
|
|
|
13 |
B |
2949 |
2907 |
180.56 |
|
|
|
14 |
B |
1482 |
1461 |
2.16 |
|
|
|
15 |
B |
1335 |
1316 |
3.93 |
|
|
|
16 |
B |
1187 |
1170 |
5.33 |
|
|
|
17 |
B |
1112 |
1096 |
11.45 |
|
|
|
18 |
B |
1042 |
1027 |
170.37 |
|
|
|
19 |
B |
876 |
863 |
11.50 |
|
|
|
20 |
B |
685 |
675 |
1.45 |
|
|
|
21 |
B |
167 |
165 |
15.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14407.5 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 14201.5 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.354 |
|
|
|
2 |
C |
0.161 |
|
|
|
3 |
C |
0.161 |
|
|
|
4 |
O |
-0.218 |
|
|
|
5 |
O |
-0.218 |
|
|
|
6 |
H |
0.123 |
|
|
|
7 |
H |
0.123 |
|
|
|
8 |
H |
0.112 |
|
|
|
9 |
H |
0.112 |
|
|
|
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 |
1.092 |
1.092 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.272 |
0.118 |
0.000 |
y |
0.118 |
-23.188 |
0.000 |
z |
0.000 |
0.000 |
-33.723 |
|
Traceless |
| x | y | z |
x |
0.184 |
0.118 |
0.000 |
y |
0.118 |
7.809 |
0.000 |
z |
0.000 |
0.000 |
-7.993 |
|
Polar |
3z2-r2 | -15.986 |
x2-y2 | -5.083 |
xy | 0.118 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.214 |
0.257 |
0.000 |
y |
0.257 |
6.309 |
0.000 |
z |
0.000 |
0.000 |
4.244 |
<r2> (average value of r
2) Å
2
<r2> |
84.974 |
(<r2>)1/2 |
9.218 |