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 |
3409 |
3087 |
28.83 |
|
|
|
2 |
A |
3307 |
2994 |
27.84 |
|
|
|
3 |
A |
3260 |
2953 |
24.51 |
|
|
|
4 |
A |
3244 |
2938 |
60.15 |
|
|
|
5 |
A |
3189 |
2888 |
37.30 |
|
|
|
6 |
A |
1689 |
1529 |
8.39 |
|
|
|
7 |
A |
1675 |
1517 |
6.14 |
|
|
|
8 |
A |
1644 |
1488 |
1.29 |
|
|
|
9 |
A |
1593 |
1443 |
16.85 |
|
|
|
10 |
A |
1341 |
1215 |
32.07 |
|
|
|
11 |
A |
1315 |
1191 |
157.34 |
|
|
|
12 |
A |
1267 |
1147 |
2.36 |
|
|
|
13 |
A |
1198 |
1085 |
23.63 |
|
|
|
14 |
A |
986 |
893 |
23.10 |
|
|
|
15 |
A |
757 |
685 |
26.07 |
|
|
|
16 |
A |
425 |
385 |
7.61 |
|
|
|
17 |
A |
262 |
237 |
15.87 |
|
|
|
18 |
A |
185 |
167 |
2.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15372.1 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 13921.0 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.648 |
|
|
|
2 |
C |
-0.254 |
|
|
|
3 |
C |
-0.077 |
|
|
|
4 |
H |
0.223 |
|
|
|
5 |
H |
0.197 |
|
|
|
6 |
H |
0.186 |
|
|
|
7 |
H |
0.204 |
|
|
|
8 |
H |
0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.608 |
1.598 |
-0.126 |
1.714 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.478 |
-0.082 |
-0.361 |
y |
-0.082 |
-20.046 |
-0.456 |
z |
-0.361 |
-0.456 |
-20.225 |
|
Traceless |
| x | y | z |
x |
4.658 |
-0.082 |
-0.361 |
y |
-0.082 |
-2.195 |
-0.456 |
z |
-0.361 |
-0.456 |
-2.462 |
|
Polar |
3z2-r2 | -4.925 |
x2-y2 | 4.569 |
xy | -0.082 |
xz | -0.361 |
yz | -0.456 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.146 |
0.073 |
0.036 |
y |
0.073 |
3.032 |
-0.173 |
z |
0.036 |
-0.173 |
2.266 |
<r2> (average value of r
2) Å
2
<r2> |
49.695 |
(<r2>)1/2 |
7.049 |