Vibrational Frequencies calculated at HF/6-31+G**
| 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' |
3322 |
3004 |
18.12 |
|
|
|
| 2 |
A' |
3217 |
2908 |
32.97 |
|
|
|
| 3 |
A' |
1625 |
1470 |
11.57 |
|
|
|
| 4 |
A' |
1594 |
1441 |
1.72 |
|
|
|
| 5 |
A' |
1334 |
1206 |
16.32 |
|
|
|
| 6 |
A' |
1280 |
1157 |
68.38 |
|
|
|
| 7 |
A' |
1056 |
955 |
33.30 |
|
|
|
| 8 |
A' |
534 |
483 |
4.55 |
|
|
|
| 9 |
A" |
3305 |
2989 |
30.99 |
|
|
|
| 10 |
A" |
1609 |
1455 |
6.65 |
|
|
|
| 11 |
A" |
1268 |
1147 |
2.93 |
|
|
|
| 12 |
A" |
180 |
163 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10161.8 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 9188.3 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.137 |
|
|
|
| 2 |
O |
-0.217 |
|
|
|
| 3 |
O |
-0.074 |
|
|
|
| 4 |
H |
0.144 |
|
|
|
| 5 |
H |
0.142 |
|
|
|
| 6 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
2.141 |
-1.400 |
0.000 |
2.558 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-17.215 |
-0.440 |
-0.002 |
| y |
-0.440 |
-18.443 |
-0.002 |
| z |
-0.002 |
-0.002 |
-17.008 |
|
| Traceless |
| | x | y | z |
| x |
0.510 |
-0.440 |
-0.002 |
| y |
-0.440 |
-1.332 |
-0.002 |
| z |
-0.002 |
-0.002 |
0.821 |
|
| Polar |
| 3z2-r2 | 1.642 |
| x2-y2 | 1.228 |
| xy | -0.440 |
| xz | -0.002 |
| yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.888 |
0.082 |
0.002 |
| y |
0.082 |
2.616 |
-0.000 |
| z |
0.002 |
-0.000 |
2.498 |
<r2> (average value of r
2) Å
2
| <r2> |
41.257 |
| (<r2>)1/2 |
6.423 |