Vibrational Frequencies calculated at HF/LANL2DZ
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 |
3492 |
3142 |
4.86 |
|
|
|
2 |
A |
3482 |
3134 |
0.84 |
|
|
|
3 |
A |
3314 |
2982 |
30.52 |
|
|
|
4 |
A |
3297 |
2967 |
28.31 |
|
|
|
5 |
A |
3215 |
2894 |
37.10 |
|
|
|
6 |
A |
1744 |
1569 |
21.58 |
|
|
|
7 |
A |
1642 |
1477 |
75.18 |
|
|
|
8 |
A |
1634 |
1470 |
13.91 |
|
|
|
9 |
A |
1627 |
1464 |
10.36 |
|
|
|
10 |
A |
1579 |
1421 |
10.09 |
|
|
|
11 |
A |
1448 |
1303 |
15.63 |
|
|
|
12 |
A |
1357 |
1221 |
1.27 |
|
|
|
13 |
A |
1275 |
1148 |
4.88 |
|
|
|
14 |
A |
1200 |
1080 |
8.35 |
|
|
|
15 |
A |
1132 |
1019 |
5.60 |
|
|
|
16 |
A |
997 |
897 |
18.90 |
|
|
|
17 |
A |
956 |
860 |
51.91 |
|
|
|
18 |
A |
894 |
804 |
19.06 |
|
|
|
19 |
A |
893 |
804 |
40.74 |
|
|
|
20 |
A |
850 |
764 |
5.47 |
|
|
|
21 |
A |
726 |
654 |
0.22 |
|
|
|
22 |
A |
701 |
631 |
6.84 |
|
|
|
23 |
A |
585 |
526 |
7.76 |
|
|
|
24 |
A |
506 |
455 |
10.65 |
|
|
|
25 |
A |
351 |
316 |
3.23 |
|
|
|
26 |
A |
252 |
227 |
6.50 |
|
|
|
27 |
A |
144 |
130 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19646.3 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 17679.7 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.254 |
|
|
|
2 |
C |
0.427 |
|
|
|
3 |
C |
-0.355 |
|
|
|
4 |
H |
0.205 |
|
|
|
5 |
H |
0.178 |
|
|
|
6 |
H |
0.205 |
|
|
|
7 |
C |
-0.589 |
|
|
|
8 |
S |
0.251 |
|
|
|
9 |
N |
-0.179 |
|
|
|
10 |
H |
0.260 |
|
|
|
11 |
C |
-0.657 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.487 |
1.101 |
0.000 |
1.204 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.151 |
4.623 |
0.001 |
y |
4.623 |
-43.626 |
-0.000 |
z |
0.001 |
-0.000 |
-45.288 |
|
Traceless |
| x | y | z |
x |
5.306 |
4.623 |
0.001 |
y |
4.623 |
-1.407 |
-0.000 |
z |
0.001 |
-0.000 |
-3.899 |
|
Polar |
3z2-r2 | -7.798 |
x2-y2 | 4.475 |
xy | 4.623 |
xz | 0.001 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.617 |
-0.589 |
-0.000 |
y |
-0.589 |
9.298 |
-0.000 |
z |
-0.000 |
-0.000 |
4.054 |
<r2> (average value of r
2) Å
2
<r2> |
149.161 |
(<r2>)1/2 |
12.213 |