Vibrational Frequencies calculated at HF/3-21G*
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' |
3849 |
3474 |
121.14 |
|
|
|
2 |
A' |
3301 |
2980 |
22.03 |
|
|
|
3 |
A' |
2027 |
1830 |
182.35 |
|
|
|
4 |
A' |
1914 |
1727 |
102.28 |
|
|
|
5 |
A' |
1480 |
1336 |
29.54 |
|
|
|
6 |
A' |
1408 |
1271 |
429.28 |
|
|
|
7 |
A' |
1290 |
1165 |
10.91 |
|
|
|
8 |
A' |
918 |
829 |
58.01 |
|
|
|
9 |
A' |
734 |
662 |
20.43 |
|
|
|
10 |
A' |
547 |
494 |
6.58 |
|
|
|
11 |
A' |
305 |
276 |
41.76 |
|
|
|
12 |
A" |
1154 |
1042 |
10.20 |
|
|
|
13 |
A" |
670 |
605 |
5.54 |
|
|
|
14 |
A" |
628 |
567 |
230.80 |
|
|
|
15 |
A" |
229 |
207 |
29.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10227.3 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9231.1 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.261 |
|
|
|
2 |
C |
0.814 |
|
|
|
3 |
O |
-0.508 |
|
|
|
4 |
O |
-0.557 |
|
|
|
5 |
O |
-0.717 |
|
|
|
6 |
H |
0.270 |
|
|
|
7 |
H |
0.437 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.761 |
-2.304 |
0.000 |
2.427 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.730 |
-0.545 |
0.000 |
y |
-0.545 |
-37.778 |
0.000 |
z |
0.000 |
0.000 |
-26.176 |
|
Traceless |
| x | y | z |
x |
6.247 |
-0.545 |
0.000 |
y |
-0.545 |
-11.825 |
0.000 |
z |
0.000 |
0.000 |
5.578 |
|
Polar |
3z2-r2 | 11.155 |
x2-y2 | 12.048 |
xy | -0.545 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.620 |
-1.011 |
0.000 |
y |
-1.011 |
4.534 |
0.000 |
z |
0.000 |
0.000 |
1.383 |
<r2> (average value of r
2) Å
2
<r2> |
98.868 |
(<r2>)1/2 |
9.943 |