Vibrational Frequencies calculated at HF/3-21G*
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 |
3368 |
3040 |
1.05 |
|
|
|
2 |
A |
3296 |
2975 |
1.05 |
|
|
|
3 |
A |
1712 |
1545 |
0.19 |
|
|
|
4 |
A |
1547 |
1396 |
6.35 |
|
|
|
5 |
A |
1328 |
1198 |
0.20 |
|
|
|
6 |
A |
1237 |
1117 |
8.90 |
|
|
|
7 |
A |
1163 |
1050 |
19.18 |
|
|
|
8 |
A |
1043 |
941 |
0.43 |
|
|
|
9 |
A |
980 |
885 |
70.81 |
|
|
|
10 |
A |
790 |
713 |
0.33 |
|
|
|
11 |
A |
332 |
300 |
7.28 |
|
|
|
12 |
B |
3372 |
3043 |
53.95 |
|
|
|
13 |
B |
3290 |
2969 |
83.94 |
|
|
|
14 |
B |
1693 |
1528 |
12.04 |
|
|
|
15 |
B |
1478 |
1334 |
7.41 |
|
|
|
16 |
B |
1311 |
1183 |
1.11 |
|
|
|
17 |
B |
1224 |
1104 |
24.52 |
|
|
|
18 |
B |
1165 |
1051 |
195.30 |
|
|
|
19 |
B |
975 |
880 |
10.65 |
|
|
|
20 |
B |
735 |
664 |
6.95 |
|
|
|
21 |
B |
185 |
167 |
32.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16110.7 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 14541.5 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.663 |
|
|
|
2 |
C |
0.219 |
|
|
|
3 |
C |
0.219 |
|
|
|
4 |
O |
-0.365 |
|
|
|
5 |
O |
-0.365 |
|
|
|
6 |
H |
0.232 |
|
|
|
7 |
H |
0.232 |
|
|
|
8 |
H |
0.245 |
|
|
|
9 |
H |
0.245 |
|
|
|
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 |
1.569 |
1.569 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.210 |
-0.354 |
0.000 |
y |
-0.354 |
-21.677 |
0.000 |
z |
0.000 |
0.000 |
-35.819 |
|
Traceless |
| x | y | z |
x |
0.538 |
-0.354 |
0.000 |
y |
-0.354 |
10.337 |
0.000 |
z |
0.000 |
0.000 |
-10.875 |
|
Polar |
3z2-r2 | -21.749 |
x2-y2 | -6.533 |
xy | -0.354 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.201 |
0.436 |
0.000 |
y |
0.436 |
5.355 |
0.000 |
z |
0.000 |
0.000 |
3.081 |
<r2> (average value of r
2) Å
2
<r2> |
86.100 |
(<r2>)1/2 |
9.279 |