Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3427 |
3096 |
9.97 |
|
|
|
2 |
A' |
3310 |
2990 |
7.32 |
|
|
|
3 |
A' |
3233 |
2921 |
70.36 |
|
|
|
4 |
A' |
1590 |
1437 |
11.32 |
|
|
|
5 |
A' |
1532 |
1384 |
7.01 |
|
|
|
6 |
A' |
1384 |
1250 |
14.67 |
|
|
|
7 |
A' |
1190 |
1075 |
16.70 |
|
|
|
8 |
A' |
1039 |
938 |
3.62 |
|
|
|
9 |
A' |
529 |
478 |
14.57 |
|
|
|
10 |
A" |
999 |
902 |
0.92 |
|
|
|
11 |
A" |
761 |
688 |
55.78 |
|
|
|
12 |
A" |
517 |
467 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9755.4 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 8813.0 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-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.119 |
|
|
|
2 |
H |
0.137 |
|
|
|
3 |
C |
-0.359 |
|
|
|
4 |
O |
-0.290 |
|
|
|
5 |
H |
0.192 |
|
|
|
6 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.789 |
0.224 |
0.000 |
2.798 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.386 |
-0.083 |
0.000 |
y |
-0.083 |
-16.083 |
0.000 |
z |
0.000 |
0.000 |
-18.510 |
|
Traceless |
| x | y | z |
x |
-2.090 |
-0.083 |
0.000 |
y |
-0.083 |
2.865 |
0.000 |
z |
0.000 |
0.000 |
-0.775 |
|
Polar |
3z2-r2 | -1.550 |
x2-y2 | -3.304 |
xy | -0.083 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.070 |
-0.187 |
0.000 |
y |
-0.187 |
3.537 |
0.000 |
z |
0.000 |
0.000 |
2.115 |
<r2> (average value of r
2) Å
2
<r2> |
36.066 |
(<r2>)1/2 |
6.006 |