Vibrational Frequencies calculated at B3PW91/cc-pVDZ
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' |
3129 |
3019 |
25.75 |
|
|
|
2 |
A' |
3056 |
2949 |
39.45 |
|
|
|
3 |
A' |
3043 |
2936 |
6.72 |
|
|
|
4 |
A' |
3039 |
2933 |
24.75 |
|
|
|
5 |
A' |
2694 |
2600 |
7.70 |
|
|
|
6 |
A' |
1479 |
1427 |
4.65 |
|
|
|
7 |
A' |
1465 |
1414 |
0.87 |
|
|
|
8 |
A' |
1461 |
1409 |
2.31 |
|
|
|
9 |
A' |
1393 |
1345 |
0.86 |
|
|
|
10 |
A' |
1360 |
1313 |
2.43 |
|
|
|
11 |
A' |
1246 |
1202 |
27.39 |
|
|
|
12 |
A' |
1133 |
1093 |
3.94 |
|
|
|
13 |
A' |
1066 |
1029 |
0.02 |
|
|
|
14 |
A' |
935 |
903 |
2.03 |
|
|
|
15 |
A' |
855 |
825 |
3.12 |
|
|
|
16 |
A' |
740 |
714 |
2.25 |
|
|
|
17 |
A' |
352 |
339 |
0.48 |
|
|
|
18 |
A' |
219 |
212 |
2.02 |
|
|
|
19 |
A" |
3125 |
3016 |
53.64 |
|
|
|
20 |
A" |
3114 |
3005 |
0.04 |
|
|
|
21 |
A" |
3081 |
2973 |
2.11 |
|
|
|
22 |
A" |
1466 |
1415 |
7.91 |
|
|
|
23 |
A" |
1310 |
1265 |
0.00 |
|
|
|
24 |
A" |
1229 |
1186 |
0.29 |
|
|
|
25 |
A" |
1050 |
1013 |
2.75 |
|
|
|
26 |
A" |
861 |
831 |
0.01 |
|
|
|
27 |
A" |
753 |
727 |
4.16 |
|
|
|
28 |
A" |
238 |
230 |
0.50 |
|
|
|
29 |
A" |
192 |
185 |
17.25 |
|
|
|
30 |
A" |
107 |
104 |
2.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22596.1 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 21805.2 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 B3PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.046 |
|
|
|
2 |
H |
0.045 |
|
|
|
3 |
H |
0.045 |
|
|
|
4 |
C |
-0.084 |
|
|
|
5 |
H |
0.052 |
|
|
|
6 |
H |
0.052 |
|
|
|
7 |
C |
-0.098 |
|
|
|
8 |
H |
0.072 |
|
|
|
9 |
H |
0.072 |
|
|
|
10 |
C |
-0.168 |
|
|
|
11 |
H |
0.088 |
|
|
|
12 |
S |
-0.122 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.243 |
1.069 |
0.000 |
1.639 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.516 |
-2.675 |
0.000 |
y |
-2.675 |
-32.285 |
0.000 |
z |
0.000 |
0.000 |
-35.016 |
|
Traceless |
| x | y | z |
x |
-0.865 |
-2.675 |
0.000 |
y |
-2.675 |
2.481 |
0.000 |
z |
0.000 |
0.000 |
-1.615 |
|
Polar |
3z2-r2 | -3.230 |
x2-y2 | -2.231 |
xy | -2.675 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
158.264 |
(<r2>)1/2 |
12.580 |