Vibrational Frequencies calculated at HF/STO-3G
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 |
4403 |
3595 |
24.37 |
|
|
|
2 |
A |
4157 |
3394 |
102.25 |
|
|
|
3 |
A |
3657 |
2986 |
12.27 |
|
|
|
4 |
A |
3507 |
2863 |
3.00 |
|
|
|
5 |
A |
2190 |
1788 |
9.76 |
|
|
|
6 |
A |
2093 |
1709 |
21.31 |
|
|
|
7 |
A |
1757 |
1434 |
8.66 |
|
|
|
8 |
A |
1396 |
1140 |
29.97 |
|
|
|
9 |
A |
1286 |
1050 |
5.98 |
|
|
|
10 |
A |
486 |
397 |
113.17 |
|
|
|
11 |
A |
334 |
272 |
43.68 |
|
|
|
12 |
A |
195 |
160 |
29.12 |
|
|
|
13 |
A |
143 |
117 |
3.95 |
|
|
|
14 |
A |
69 |
56 |
63.99 |
|
|
|
15 |
A |
68 |
55 |
10.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12869.6 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 10508.0 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.187 |
|
|
|
2 |
O |
-0.365 |
|
|
|
3 |
O |
-0.197 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
C |
0.088 |
|
|
|
6 |
H |
0.069 |
|
|
|
7 |
H |
0.066 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.361 |
-0.337 |
0.002 |
2.385 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.243 |
0.585 |
-0.001 |
y |
0.585 |
1.673 |
-0.000 |
z |
-0.001 |
-0.000 |
0.371 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |