Vibrational Frequencies calculated at HF/daug-cc-pVTZ
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' |
3217 |
2910 |
53.82 |
|
|
|
2 |
A' |
3194 |
2889 |
35.62 |
|
|
|
3 |
A' |
3163 |
2861 |
11.22 |
|
|
|
4 |
A' |
3153 |
2852 |
34.36 |
|
|
|
5 |
A' |
2850 |
2578 |
4.41 |
|
|
|
6 |
A' |
1627 |
1472 |
4.92 |
|
|
|
7 |
A' |
1613 |
1459 |
0.92 |
|
|
|
8 |
A' |
1609 |
1456 |
3.45 |
|
|
|
9 |
A' |
1538 |
1391 |
0.80 |
|
|
|
10 |
A' |
1504 |
1361 |
3.19 |
|
|
|
11 |
A' |
1387 |
1255 |
31.83 |
|
|
|
12 |
A' |
1219 |
1102 |
3.80 |
|
|
|
13 |
A' |
1106 |
1001 |
0.04 |
|
|
|
14 |
A' |
1008 |
912 |
0.30 |
|
|
|
15 |
A' |
917 |
830 |
3.82 |
|
|
|
16 |
A' |
783 |
708 |
3.99 |
|
|
|
17 |
A' |
377 |
341 |
0.62 |
|
|
|
18 |
A' |
242 |
219 |
2.16 |
|
|
|
19 |
A" |
3245 |
2935 |
37.30 |
|
|
|
20 |
A" |
3212 |
2906 |
44.33 |
|
|
|
21 |
A" |
3184 |
2881 |
0.42 |
|
|
|
22 |
A" |
1614 |
1460 |
6.66 |
|
|
|
23 |
A" |
1433 |
1296 |
0.09 |
|
|
|
24 |
A" |
1351 |
1222 |
0.43 |
|
|
|
25 |
A" |
1156 |
1046 |
1.59 |
|
|
|
26 |
A" |
935 |
846 |
0.02 |
|
|
|
27 |
A" |
802 |
725 |
2.19 |
|
|
|
28 |
A" |
259 |
234 |
0.21 |
|
|
|
29 |
A" |
197 |
179 |
14.40 |
|
|
|
30 |
A" |
110 |
99 |
4.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24002.6 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 21712.7 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.461 |
|
|
|
2 |
H |
0.332 |
|
|
|
3 |
H |
0.332 |
|
|
|
4 |
C |
-1.158 |
|
|
|
5 |
H |
0.439 |
|
|
|
6 |
H |
0.439 |
|
|
|
7 |
C |
-0.760 |
|
|
|
8 |
H |
0.426 |
|
|
|
9 |
H |
0.426 |
|
|
|
10 |
C |
-0.400 |
|
|
|
11 |
H |
-0.003 |
|
|
|
12 |
S |
-0.533 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.459 |
1.059 |
0.000 |
1.803 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.907 |
-2.677 |
0.000 |
y |
-2.677 |
-32.966 |
0.000 |
z |
0.000 |
0.000 |
-35.720 |
|
Traceless |
| x | y | z |
x |
-1.564 |
-2.677 |
0.000 |
y |
-2.677 |
2.847 |
0.000 |
z |
0.000 |
0.000 |
-1.283 |
|
Polar |
3z2-r2 | -2.566 |
x2-y2 | -2.941 |
xy | -2.677 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.604 |
-0.197 |
0.000 |
y |
-0.197 |
7.871 |
0.000 |
z |
0.000 |
0.000 |
7.526 |
<r2> (average value of r
2) Å
2
<r2> |
157.722 |
(<r2>)1/2 |
12.559 |