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' |
3887 |
3508 |
87.64 |
|
|
|
2 |
A' |
3433 |
3099 |
2.42 |
|
|
|
3 |
A' |
3396 |
3065 |
1.24 |
|
|
|
4 |
A' |
3342 |
3017 |
4.89 |
|
|
|
5 |
A' |
1963 |
1772 |
367.19 |
|
|
|
6 |
A' |
1839 |
1660 |
11.71 |
|
|
|
7 |
A' |
1599 |
1444 |
27.25 |
|
|
|
8 |
A' |
1493 |
1347 |
67.85 |
|
|
|
9 |
A' |
1448 |
1307 |
3.62 |
|
|
|
10 |
A' |
1286 |
1161 |
138.37 |
|
|
|
11 |
A' |
1138 |
1027 |
164.95 |
|
|
|
12 |
A' |
882 |
796 |
7.68 |
|
|
|
13 |
A' |
635 |
573 |
41.27 |
|
|
|
14 |
A' |
580 |
523 |
23.72 |
|
|
|
15 |
A' |
323 |
292 |
1.18 |
|
|
|
16 |
A" |
1201 |
1084 |
10.65 |
|
|
|
17 |
A" |
1156 |
1043 |
80.72 |
|
|
|
18 |
A" |
927 |
837 |
75.19 |
|
|
|
19 |
A" |
626 |
565 |
138.37 |
|
|
|
20 |
A" |
535 |
483 |
56.77 |
|
|
|
21 |
A" |
158 |
142 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15923.0 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 14372.1 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 |
-0.730 |
-0.765 |
|
|
2 |
H |
0.415 |
0.483 |
|
|
3 |
O |
-0.617 |
-0.660 |
|
|
4 |
C |
0.874 |
1.046 |
|
|
5 |
C |
-0.367 |
-0.440 |
|
|
6 |
H |
0.272 |
0.191 |
|
|
7 |
C |
-0.351 |
-0.164 |
|
|
8 |
H |
0.268 |
0.154 |
|
|
9 |
H |
0.237 |
0.153 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.879 |
-2.103 |
0.000 |
2.279 |
CHELPG |
0.872 |
-2.148 |
0.000 |
2.319 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.600 |
5.604 |
0.000 |
y |
5.604 |
-29.494 |
0.000 |
z |
0.000 |
0.000 |
-30.070 |
|
Traceless |
| x | y | z |
x |
4.182 |
5.604 |
0.000 |
y |
5.604 |
-1.659 |
0.000 |
z |
0.000 |
0.000 |
-2.523 |
|
Polar |
3z2-r2 | -5.047 |
x2-y2 | 3.894 |
xy | 5.604 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.594 |
-0.454 |
0.000 |
y |
-0.454 |
7.377 |
0.000 |
z |
0.000 |
0.000 |
1.501 |
<r2> (average value of r
2) Å
2
<r2> |
108.295 |
(<r2>)1/2 |
10.406 |