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' |
3360 |
3029 |
20.51 |
|
|
|
2 |
A' |
3308 |
2982 |
50.01 |
|
|
|
3 |
A' |
3240 |
2920 |
6.96 |
|
|
|
4 |
A' |
1908 |
1719 |
10.15 |
|
|
|
5 |
A' |
1856 |
1673 |
257.16 |
|
|
|
6 |
A' |
1603 |
1445 |
24.20 |
|
|
|
7 |
A' |
1566 |
1412 |
23.13 |
|
|
|
8 |
A' |
1467 |
1322 |
7.85 |
|
|
|
9 |
A' |
1395 |
1257 |
24.99 |
|
|
|
10 |
A' |
1134 |
1022 |
5.17 |
|
|
|
11 |
A' |
856 |
771 |
8.34 |
|
|
|
12 |
A' |
628 |
566 |
14.77 |
|
|
|
13 |
A' |
518 |
467 |
42.84 |
|
|
|
14 |
A' |
264 |
238 |
23.66 |
|
|
|
15 |
A" |
3322 |
2995 |
24.62 |
|
|
|
16 |
A" |
1607 |
1448 |
17.75 |
|
|
|
17 |
A" |
1193 |
1076 |
5.23 |
|
|
|
18 |
A" |
1013 |
913 |
0.45 |
|
|
|
19 |
A" |
520 |
469 |
1.03 |
|
|
|
20 |
A" |
145 |
131 |
34.66 |
|
|
|
21 |
A" |
95 |
86 |
10.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15498.4 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 13970.3 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 |
-0.032 |
|
|
|
2 |
C |
0.028 |
|
|
|
3 |
C |
-0.289 |
|
|
|
4 |
O |
-0.172 |
|
|
|
5 |
O |
-0.166 |
|
|
|
6 |
H |
0.187 |
|
|
|
7 |
H |
0.167 |
|
|
|
8 |
H |
0.138 |
|
|
|
9 |
H |
0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.915 |
0.002 |
0.000 |
0.915 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.650 |
3.237 |
0.000 |
y |
3.237 |
-42.355 |
0.000 |
z |
0.000 |
0.000 |
-27.656 |
|
Traceless |
| x | y | z |
x |
9.355 |
3.237 |
0.000 |
y |
3.237 |
-15.702 |
0.000 |
z |
0.000 |
0.000 |
6.347 |
|
Polar |
3z2-r2 | 12.694 |
x2-y2 | 16.705 |
xy | 3.237 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.873 |
-0.907 |
0.000 |
y |
-0.907 |
6.411 |
0.000 |
z |
0.000 |
0.000 |
3.087 |
<r2> (average value of r
2) Å
2
<r2> |
93.150 |
(<r2>)1/2 |
9.651 |