Vibrational Frequencies calculated at HF/6-31+G**
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 |
3446 |
3116 |
1.78 |
|
|
|
2 |
A1 |
2134 |
1930 |
109.52 |
|
|
|
3 |
A1 |
1813 |
1639 |
0.70 |
|
|
|
4 |
A1 |
1425 |
1289 |
224.88 |
|
|
|
5 |
A1 |
1175 |
1062 |
14.61 |
|
|
|
6 |
A1 |
955 |
864 |
5.80 |
|
|
|
7 |
A1 |
695 |
629 |
0.44 |
|
|
|
8 |
A1 |
444 |
402 |
19.92 |
|
|
|
9 |
A2 |
1083 |
979 |
0.00 |
|
|
|
10 |
A2 |
832 |
752 |
0.00 |
|
|
|
11 |
A2 |
283 |
256 |
0.00 |
|
|
|
12 |
B1 |
948 |
857 |
119.67 |
|
|
|
13 |
B1 |
710 |
642 |
1.73 |
|
|
|
14 |
B1 |
174 |
157 |
4.70 |
|
|
|
15 |
B2 |
3424 |
3096 |
1.49 |
|
|
|
16 |
B2 |
2053 |
1856 |
1098.62 |
|
|
|
17 |
B2 |
1462 |
1322 |
0.12 |
|
|
|
18 |
B2 |
1212 |
1096 |
138.42 |
|
|
|
19 |
B2 |
1054 |
953 |
96.95 |
|
|
|
20 |
B2 |
775 |
701 |
22.27 |
|
|
|
21 |
B2 |
608 |
549 |
1.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13352.7 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 12073.5 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.515 |
|
|
|
2 |
C |
0.533 |
|
|
|
3 |
C |
0.533 |
|
|
|
4 |
O |
-0.524 |
|
|
|
5 |
O |
-0.524 |
|
|
|
6 |
C |
0.021 |
|
|
|
7 |
C |
0.021 |
|
|
|
8 |
H |
0.228 |
|
|
|
9 |
H |
0.228 |
|
|
|
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 |
-4.731 |
4.731 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.725 |
0.000 |
0.000 |
y |
0.000 |
-50.336 |
0.000 |
z |
0.000 |
0.000 |
-36.699 |
|
Traceless |
| x | y | z |
x |
5.793 |
0.000 |
0.000 |
y |
0.000 |
-13.124 |
0.000 |
z |
0.000 |
0.000 |
7.332 |
|
Polar |
3z2-r2 | 14.663 |
x2-y2 | 12.611 |
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 |
4.090 |
0.000 |
0.000 |
y |
0.000 |
10.892 |
0.000 |
z |
0.000 |
0.000 |
6.199 |
<r2> (average value of r
2) Å
2
<r2> |
168.167 |
(<r2>)1/2 |
12.968 |