Vibrational Frequencies calculated at HF/CEP-31G*
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 |
3425 |
3075 |
17.07 |
|
|
|
2 |
A1 |
3225 |
2896 |
19.05 |
|
|
|
3 |
A1 |
1848 |
1659 |
0.22 |
|
|
|
4 |
A1 |
1667 |
1497 |
0.33 |
|
|
|
5 |
A1 |
1547 |
1389 |
22.49 |
|
|
|
6 |
A1 |
1196 |
1074 |
0.62 |
|
|
|
7 |
A1 |
1064 |
955 |
25.43 |
|
|
|
8 |
A1 |
1009 |
906 |
19.13 |
|
|
|
9 |
A1 |
798 |
717 |
7.40 |
|
|
|
10 |
A2 |
3251 |
2919 |
0.00 |
|
|
|
11 |
A2 |
1325 |
1190 |
0.00 |
|
|
|
12 |
A2 |
1151 |
1034 |
0.00 |
|
|
|
13 |
A2 |
1049 |
942 |
0.00 |
|
|
|
14 |
A2 |
399 |
358 |
0.00 |
|
|
|
15 |
B1 |
3256 |
2924 |
178.78 |
|
|
|
16 |
B1 |
1293 |
1161 |
1.76 |
|
|
|
17 |
B1 |
1128 |
1013 |
41.44 |
|
|
|
18 |
B1 |
756 |
679 |
46.46 |
|
|
|
19 |
B1 |
107 |
97 |
14.91 |
|
|
|
20 |
B2 |
3393 |
3047 |
9.81 |
|
|
|
21 |
B2 |
3219 |
2891 |
212.45 |
|
|
|
22 |
B2 |
1656 |
1487 |
4.62 |
|
|
|
23 |
B2 |
1507 |
1353 |
2.61 |
|
|
|
24 |
B2 |
1432 |
1286 |
0.62 |
|
|
|
25 |
B2 |
1268 |
1139 |
140.40 |
|
|
|
26 |
B2 |
987 |
886 |
0.01 |
|
|
|
27 |
B2 |
860 |
772 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21907.4 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 19672.8 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/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.369 |
|
|
|
2 |
C |
-0.049 |
|
|
|
3 |
C |
-0.267 |
|
|
|
4 |
C |
-0.267 |
|
|
|
5 |
C |
-0.049 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
H |
0.114 |
|
|
|
8 |
H |
0.114 |
|
|
|
9 |
H |
0.114 |
|
|
|
10 |
H |
0.274 |
|
|
|
11 |
H |
0.274 |
|
|
|
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 |
-1.887 |
1.887 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.147 |
0.000 |
0.000 |
y |
0.000 |
-25.350 |
0.000 |
z |
0.000 |
0.000 |
-32.499 |
|
Traceless |
| x | y | z |
x |
-2.223 |
0.000 |
0.000 |
y |
0.000 |
6.473 |
0.000 |
z |
0.000 |
0.000 |
-4.250 |
|
Polar |
3z2-r2 | -8.501 |
x2-y2 | -5.798 |
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 |
4.132 |
0.000 |
0.000 |
y |
0.000 |
8.120 |
0.000 |
z |
0.000 |
0.000 |
5.587 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |