Vibrational Frequencies calculated at mPW1PW91/aug-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 |
3259 |
3123 |
12.32 |
|
|
|
2 |
A |
3190 |
3057 |
2.79 |
|
|
|
3 |
A |
3183 |
3050 |
5.95 |
|
|
|
4 |
A |
3160 |
3029 |
9.23 |
|
|
|
5 |
A |
3115 |
2986 |
24.97 |
|
|
|
6 |
A |
3099 |
2970 |
3.66 |
|
|
|
7 |
A |
3051 |
2924 |
15.43 |
|
|
|
8 |
A |
1729 |
1657 |
10.29 |
|
|
|
9 |
A |
1463 |
1402 |
3.16 |
|
|
|
10 |
A |
1457 |
1396 |
14.18 |
|
|
|
11 |
A |
1437 |
1377 |
4.77 |
|
|
|
12 |
A |
1349 |
1293 |
0.90 |
|
|
|
13 |
A |
1318 |
1263 |
8.34 |
|
|
|
14 |
A |
1305 |
1251 |
27.52 |
|
|
|
15 |
A |
1255 |
1203 |
0.39 |
|
|
|
16 |
A |
1178 |
1129 |
0.30 |
|
|
|
17 |
A |
1134 |
1087 |
5.62 |
|
|
|
18 |
A |
1045 |
1002 |
4.95 |
|
|
|
19 |
A |
1030 |
987 |
15.79 |
|
|
|
20 |
A |
999 |
957 |
3.61 |
|
|
|
21 |
A |
961 |
921 |
45.12 |
|
|
|
22 |
A |
903 |
865 |
16.18 |
|
|
|
23 |
A |
821 |
787 |
6.46 |
|
|
|
24 |
A |
681 |
653 |
24.44 |
|
|
|
25 |
A |
666 |
639 |
14.47 |
|
|
|
26 |
A |
456 |
437 |
2.36 |
|
|
|
27 |
A |
353 |
338 |
0.41 |
|
|
|
28 |
A |
248 |
237 |
1.75 |
|
|
|
29 |
A |
120 |
115 |
2.18 |
|
|
|
30 |
A |
77 |
73 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22021.4 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 21103.1 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 mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
-0.365 |
|
|
|
2 |
C |
1.279 |
|
|
|
3 |
H |
-0.417 |
|
|
|
4 |
C |
0.238 |
|
|
|
5 |
H |
-0.134 |
|
|
|
6 |
C |
0.486 |
|
|
|
7 |
H |
-0.053 |
|
|
|
8 |
H |
-0.059 |
|
|
|
9 |
C |
-0.106 |
|
|
|
10 |
H |
-0.587 |
|
|
|
11 |
H |
-0.204 |
|
|
|
12 |
Cl |
-0.077 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.271 |
1.543 |
-0.259 |
2.016 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.122 |
-1.082 |
-0.591 |
y |
-1.082 |
-35.878 |
-0.495 |
z |
-0.591 |
-0.495 |
-39.393 |
|
Traceless |
| x | y | z |
x |
-3.487 |
-1.082 |
-0.591 |
y |
-1.082 |
4.380 |
-0.495 |
z |
-0.591 |
-0.495 |
-0.893 |
|
Polar |
3z2-r2 | -1.786 |
x2-y2 | -5.244 |
xy | -1.082 |
xz | -0.591 |
yz | -0.495 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.405 |
0.212 |
-0.630 |
y |
0.212 |
9.041 |
-0.057 |
z |
-0.630 |
-0.057 |
7.886 |
<r2> (average value of r
2) Å
2
<r2> |
199.855 |
(<r2>)1/2 |
14.137 |