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 |
A1 |
3370 |
3044 |
29.85 |
|
|
|
2 |
A1 |
3203 |
2893 |
75.95 |
|
|
|
3 |
A1 |
1752 |
1583 |
3.17 |
|
|
|
4 |
A1 |
1633 |
1475 |
0.20 |
|
|
|
5 |
A1 |
1357 |
1226 |
0.12 |
|
|
|
6 |
A1 |
1210 |
1093 |
0.26 |
|
|
|
7 |
A1 |
1063 |
960 |
0.40 |
|
|
|
8 |
A1 |
959 |
866 |
2.11 |
|
|
|
9 |
A2 |
3233 |
2921 |
0.00 |
|
|
|
10 |
A2 |
1282 |
1158 |
0.00 |
|
|
|
11 |
A2 |
1135 |
1026 |
0.00 |
|
|
|
12 |
A2 |
1036 |
936 |
0.00 |
|
|
|
13 |
A2 |
339 |
307 |
0.00 |
|
|
|
14 |
B1 |
3251 |
2937 |
114.05 |
|
|
|
15 |
B1 |
1197 |
1081 |
12.10 |
|
|
|
16 |
B1 |
937 |
847 |
28.40 |
|
|
|
17 |
B1 |
714 |
645 |
57.72 |
|
|
|
18 |
B2 |
3337 |
3015 |
25.52 |
|
|
|
19 |
B2 |
3191 |
2883 |
82.68 |
|
|
|
20 |
B2 |
1606 |
1451 |
0.49 |
|
|
|
21 |
B2 |
1446 |
1307 |
14.92 |
|
|
|
22 |
B2 |
1352 |
1222 |
2.50 |
|
|
|
23 |
B2 |
959 |
867 |
14.86 |
|
|
|
24 |
B2 |
929 |
839 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20244.6 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 18289.0 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 |
-0.187 |
|
|
|
2 |
C |
-0.187 |
|
|
|
3 |
C |
-0.349 |
|
|
|
4 |
C |
-0.349 |
|
|
|
5 |
H |
0.219 |
|
|
|
6 |
H |
0.219 |
|
|
|
7 |
H |
0.158 |
|
|
|
8 |
H |
0.158 |
|
|
|
9 |
H |
0.158 |
|
|
|
10 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.147 |
0.147 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.400 |
0.000 |
0.000 |
y |
0.000 |
-24.035 |
0.000 |
z |
0.000 |
0.000 |
-24.737 |
|
Traceless |
| x | y | z |
x |
-2.013 |
0.000 |
0.000 |
y |
0.000 |
1.533 |
0.000 |
z |
0.000 |
0.000 |
0.480 |
|
Polar |
3z2-r2 | 0.961 |
x2-y2 | -2.364 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.630 |
0.000 |
0.000 |
y |
0.000 |
7.516 |
0.000 |
z |
0.000 |
0.000 |
6.254 |
<r2> (average value of r
2) Å
2
<r2> |
57.025 |
(<r2>)1/2 |
7.552 |