Vibrational Frequencies calculated at HF/aug-cc-pVDZ
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 |
4121 |
3752 |
67.09 |
|
|
|
2 |
A |
3420 |
3114 |
6.03 |
|
|
|
3 |
A |
3278 |
2985 |
18.54 |
|
|
|
4 |
A |
1561 |
1422 |
60.46 |
|
|
|
5 |
A |
1540 |
1402 |
4.25 |
|
|
|
6 |
A |
1291 |
1176 |
10.26 |
|
|
|
7 |
A |
1287 |
1172 |
56.83 |
|
|
|
8 |
A |
1042 |
949 |
26.42 |
|
|
|
9 |
A |
830 |
756 |
26.97 |
|
|
|
10 |
A |
536 |
488 |
1.74 |
|
|
|
11 |
A |
305 |
277 |
40.87 |
|
|
|
12 |
A |
255 |
232 |
113.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9733.2 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 8863.1 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.711 |
|
|
|
2 |
O |
-0.424 |
|
|
|
3 |
O |
-0.254 |
|
|
|
4 |
H |
-0.098 |
|
|
|
5 |
H |
-0.146 |
|
|
|
6 |
H |
0.209 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.384 |
0.496 |
1.202 |
1.356 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.815 |
0.043 |
-3.145 |
y |
0.043 |
-18.565 |
-0.471 |
z |
-3.145 |
-0.471 |
-17.831 |
|
Traceless |
| x | y | z |
x |
3.382 |
0.043 |
-3.145 |
y |
0.043 |
-2.242 |
-0.471 |
z |
-3.145 |
-0.471 |
-1.140 |
|
Polar |
3z2-r2 | -2.281 |
x2-y2 | 3.750 |
xy | 0.043 |
xz | -3.145 |
yz | -0.471 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.511 |
-0.200 |
-0.104 |
y |
-0.200 |
3.129 |
-0.008 |
z |
-0.104 |
-0.008 |
2.954 |
<r2> (average value of r
2) Å
2
<r2> |
41.254 |
(<r2>)1/2 |
6.423 |