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 |
3343 |
3020 |
6.84 |
|
|
|
2 |
A |
3331 |
3010 |
4.90 |
|
|
|
3 |
A |
3307 |
2987 |
24.28 |
|
|
|
4 |
A |
3291 |
2973 |
2.85 |
|
|
|
5 |
A |
3265 |
2950 |
38.69 |
|
|
|
6 |
A |
3238 |
2925 |
6.00 |
|
|
|
7 |
A |
3226 |
2914 |
4.34 |
|
|
|
8 |
A |
3201 |
2892 |
28.73 |
|
|
|
9 |
A |
1635 |
1477 |
5.18 |
|
|
|
10 |
A |
1629 |
1472 |
7.97 |
|
|
|
11 |
A |
1597 |
1443 |
9.74 |
|
|
|
12 |
A |
1590 |
1437 |
2.51 |
|
|
|
13 |
A |
1585 |
1431 |
3.70 |
|
|
|
14 |
A |
1551 |
1401 |
0.30 |
|
|
|
15 |
A |
1503 |
1358 |
11.17 |
|
|
|
16 |
A |
1455 |
1314 |
13.08 |
|
|
|
17 |
A |
1389 |
1255 |
203.40 |
|
|
|
18 |
A |
1369 |
1236 |
79.71 |
|
|
|
19 |
A |
1211 |
1094 |
172.46 |
|
|
|
20 |
A |
1165 |
1052 |
0.91 |
|
|
|
21 |
A |
1155 |
1043 |
49.68 |
|
|
|
22 |
A |
1073 |
969 |
30.82 |
|
|
|
23 |
A |
1067 |
964 |
1.06 |
|
|
|
24 |
A |
1041 |
941 |
6.36 |
|
|
|
25 |
A |
865 |
781 |
49.33 |
|
|
|
26 |
A |
800 |
723 |
9.32 |
|
|
|
27 |
A |
717 |
648 |
7.88 |
|
|
|
28 |
A |
533 |
481 |
38.21 |
|
|
|
29 |
A |
479 |
433 |
59.41 |
|
|
|
30 |
A |
425 |
384 |
9.49 |
|
|
|
31 |
A |
338 |
305 |
1.25 |
|
|
|
32 |
A |
299 |
270 |
1.99 |
|
|
|
33 |
A |
237 |
214 |
2.30 |
|
|
|
34 |
A |
220 |
199 |
1.12 |
|
|
|
35 |
A |
197 |
178 |
0.33 |
|
|
|
36 |
A |
86 |
78 |
3.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26705.6 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 24125.8 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 |
-0.544 |
|
|
|
2 |
H |
0.213 |
|
|
|
3 |
H |
0.193 |
|
|
|
4 |
H |
0.163 |
|
|
|
5 |
C |
-0.398 |
|
|
|
6 |
H |
0.225 |
|
|
|
7 |
H |
0.199 |
|
|
|
8 |
C |
-0.624 |
|
|
|
9 |
H |
0.200 |
|
|
|
10 |
H |
0.233 |
|
|
|
11 |
H |
0.207 |
|
|
|
12 |
S |
1.104 |
|
|
|
13 |
O |
-0.591 |
|
|
|
14 |
O |
-0.580 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.525 |
3.367 |
-2.496 |
5.476 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.357 |
-6.599 |
-1.191 |
y |
-6.599 |
-41.907 |
-0.603 |
z |
-1.191 |
-0.603 |
-48.793 |
|
Traceless |
| x | y | z |
x |
0.993 |
-6.599 |
-1.191 |
y |
-6.599 |
4.668 |
-0.603 |
z |
-1.191 |
-0.603 |
-5.662 |
|
Polar |
3z2-r2 | -11.323 |
x2-y2 | -2.450 |
xy | -6.599 |
xz | -1.191 |
yz | -0.603 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.584 |
-0.166 |
0.046 |
y |
-0.166 |
7.847 |
0.036 |
z |
0.046 |
0.036 |
7.513 |
<r2> (average value of r
2) Å
2
<r2> |
155.952 |
(<r2>)1/2 |
12.488 |