Vibrational Frequencies calculated at HF/CEP-31G
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' |
4046 |
3647 |
92.15 |
|
|
|
2 |
A' |
3379 |
3045 |
23.54 |
|
|
|
3 |
A' |
3254 |
2933 |
8.95 |
|
|
|
4 |
A' |
1873 |
1689 |
386.62 |
|
|
|
5 |
A' |
1611 |
1452 |
25.72 |
|
|
|
6 |
A' |
1571 |
1416 |
44.82 |
|
|
|
7 |
A' |
1457 |
1313 |
109.90 |
|
|
|
8 |
A' |
1289 |
1162 |
199.50 |
|
|
|
9 |
A' |
1116 |
1006 |
101.29 |
|
|
|
10 |
A' |
921 |
830 |
4.67 |
|
|
|
11 |
A' |
602 |
543 |
68.35 |
|
|
|
12 |
A' |
436 |
393 |
5.91 |
|
|
|
13 |
A" |
3338 |
3009 |
24.06 |
|
|
|
14 |
A" |
1614 |
1455 |
15.49 |
|
|
|
15 |
A" |
1199 |
1081 |
14.06 |
|
|
|
16 |
A" |
683 |
616 |
208.47 |
|
|
|
17 |
A" |
577 |
520 |
56.14 |
|
|
|
18 |
A" |
109 |
99 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14536.3 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 13103.0 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-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.227 |
|
|
|
2 |
C |
0.089 |
|
|
|
3 |
O |
-0.244 |
|
|
|
4 |
H |
0.153 |
|
|
|
5 |
H |
0.139 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
O |
-0.478 |
|
|
|
8 |
H |
0.430 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.141 |
-2.096 |
0.000 |
2.100 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.252 |
-4.384 |
0.000 |
y |
-4.384 |
-30.150 |
0.000 |
z |
0.000 |
0.000 |
-23.216 |
|
Traceless |
| x | y | z |
x |
7.431 |
-4.384 |
0.000 |
y |
-4.384 |
-8.916 |
0.000 |
z |
0.000 |
0.000 |
1.485 |
|
Polar |
3z2-r2 | 2.970 |
x2-y2 | 10.898 |
xy | -4.384 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.813 |
-0.043 |
0.000 |
y |
-0.043 |
4.411 |
0.000 |
z |
0.000 |
0.000 |
2.551 |
<r2> (average value of r
2) Å
2
<r2> |
61.360 |
(<r2>)1/2 |
7.833 |