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' |
3295 |
2970 |
82.85 |
|
|
|
2 |
A' |
3232 |
2914 |
27.75 |
|
|
|
3 |
A' |
3214 |
2897 |
52.41 |
|
|
|
4 |
A' |
1633 |
1472 |
8.53 |
|
|
|
5 |
A' |
1607 |
1449 |
5.03 |
|
|
|
6 |
A' |
1564 |
1410 |
12.27 |
|
|
|
7 |
A' |
1509 |
1360 |
10.16 |
|
|
|
8 |
A' |
1205 |
1086 |
9.43 |
|
|
|
9 |
A' |
1135 |
1023 |
30.91 |
|
|
|
10 |
A' |
943 |
850 |
5.90 |
|
|
|
11 |
A' |
441 |
398 |
8.59 |
|
|
|
12 |
A" |
3314 |
2988 |
106.06 |
|
|
|
13 |
A" |
3275 |
2952 |
8.08 |
|
|
|
14 |
A" |
1619 |
1459 |
4.20 |
|
|
|
15 |
A" |
1371 |
1236 |
1.12 |
|
|
|
16 |
A" |
955 |
861 |
0.16 |
|
|
|
17 |
A" |
248 |
223 |
4.94 |
|
|
|
18 |
A" |
276i |
249i |
31.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15142.3 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 13649.3 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.251 |
|
|
|
2 |
C |
-0.118 |
|
|
|
3 |
O |
-0.241 |
|
|
|
4 |
H |
0.099 |
|
|
|
5 |
H |
0.114 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
H |
0.141 |
|
|
|
8 |
H |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.408 |
0.905 |
0.000 |
2.572 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.273 |
-0.105 |
0.000 |
y |
-0.105 |
-18.743 |
0.000 |
z |
0.000 |
0.000 |
-17.787 |
|
Traceless |
| x | y | z |
x |
-5.008 |
-0.105 |
0.000 |
y |
-0.105 |
1.787 |
0.000 |
z |
0.000 |
0.000 |
3.221 |
|
Polar |
3z2-r2 | 6.441 |
x2-y2 | -4.530 |
xy | -0.105 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.617 |
-0.010 |
0.000 |
y |
-0.010 |
3.207 |
0.000 |
z |
0.000 |
0.000 |
3.286 |
<r2> (average value of r
2) Å
2
<r2> |
45.170 |
(<r2>)1/2 |
6.721 |