Vibrational Frequencies calculated at HF/aug-cc-pVTZ
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 |
4123 |
3753 |
64.72 |
|
|
|
2 |
A |
3258 |
2966 |
26.19 |
|
|
|
3 |
A |
3227 |
2938 |
51.48 |
|
|
|
4 |
A |
3162 |
2879 |
48.23 |
|
|
|
5 |
A |
1631 |
1485 |
11.73 |
|
|
|
6 |
A |
1596 |
1453 |
6.95 |
|
|
|
7 |
A |
1587 |
1445 |
6.81 |
|
|
|
8 |
A |
1542 |
1404 |
50.21 |
|
|
|
9 |
A |
1334 |
1215 |
5.54 |
|
|
|
10 |
A |
1279 |
1164 |
4.19 |
|
|
|
11 |
A |
1239 |
1128 |
24.72 |
|
|
|
12 |
A |
1036 |
943 |
35.62 |
|
|
|
13 |
A |
499 |
454 |
5.69 |
|
|
|
14 |
A |
266 |
242 |
9.76 |
|
|
|
15 |
A |
217 |
197 |
126.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12997.3 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 11832.7 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.646 |
|
|
|
2 |
O |
-0.305 |
|
|
|
3 |
O |
-0.288 |
|
|
|
4 |
H |
0.366 |
|
|
|
5 |
H |
0.323 |
|
|
|
6 |
H |
0.334 |
|
|
|
7 |
H |
0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.748 |
-0.652 |
1.469 |
1.773 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.115 |
-0.251 |
-2.706 |
y |
-0.251 |
-19.726 |
-0.100 |
z |
-2.706 |
-0.100 |
-17.415 |
|
Traceless |
| x | y | z |
x |
3.456 |
-0.251 |
-2.706 |
y |
-0.251 |
-3.461 |
-0.100 |
z |
-2.706 |
-0.100 |
0.006 |
|
Polar |
3z2-r2 | 0.011 |
x2-y2 | 4.611 |
xy | -0.251 |
xz | -2.706 |
yz | -0.100 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.494 |
0.266 |
-0.106 |
y |
0.266 |
3.320 |
-0.004 |
z |
-0.106 |
-0.004 |
3.182 |
<r2> (average value of r
2) Å
2
<r2> |
44.837 |
(<r2>)1/2 |
6.696 |