Vibrational Frequencies calculated at HF/CEP-121G*
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' |
4084 |
3690 |
90.93 |
|
|
|
2 |
A' |
3334 |
3012 |
16.17 |
|
|
|
3 |
A' |
3218 |
2907 |
6.76 |
|
|
|
4 |
A' |
1985 |
1793 |
478.52 |
|
|
|
5 |
A' |
1603 |
1449 |
13.95 |
|
|
|
6 |
A' |
1558 |
1407 |
67.62 |
|
|
|
7 |
A' |
1459 |
1318 |
37.92 |
|
|
|
8 |
A' |
1348 |
1218 |
269.18 |
|
|
|
9 |
A' |
1101 |
995 |
64.13 |
|
|
|
10 |
A' |
923 |
833 |
1.44 |
|
|
|
11 |
A' |
629 |
568 |
56.73 |
|
|
|
12 |
A' |
444 |
401 |
4.06 |
|
|
|
13 |
A" |
3289 |
2971 |
17.23 |
|
|
|
14 |
A" |
1608 |
1453 |
7.63 |
|
|
|
15 |
A" |
1172 |
1059 |
8.62 |
|
|
|
16 |
A" |
711 |
642 |
139.37 |
|
|
|
17 |
A" |
581 |
525 |
35.45 |
|
|
|
18 |
A" |
86 |
78 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14567.0 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 13159.9 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-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.586 |
|
|
|
2 |
C |
0.500 |
|
|
|
3 |
O |
-0.419 |
|
|
|
4 |
H |
0.205 |
|
|
|
5 |
H |
0.192 |
|
|
|
6 |
H |
0.192 |
|
|
|
7 |
O |
-0.552 |
|
|
|
8 |
H |
0.468 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.392 |
-1.822 |
0.000 |
1.864 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.174 |
-4.354 |
0.000 |
y |
-4.354 |
-27.636 |
0.000 |
z |
0.000 |
0.000 |
-22.982 |
|
Traceless |
| x | y | z |
x |
5.135 |
-4.354 |
0.000 |
y |
-4.354 |
-6.058 |
0.000 |
z |
0.000 |
0.000 |
0.923 |
|
Polar |
3z2-r2 | 1.845 |
x2-y2 | 7.462 |
xy | -4.354 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.146 |
-0.016 |
0.000 |
y |
-0.016 |
4.563 |
0.000 |
z |
0.000 |
0.000 |
3.060 |
<r2> (average value of r
2) Å
2
<r2> |
59.676 |
(<r2>)1/2 |
7.725 |