Vibrational Frequencies calculated at BLYP/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 |
3154 |
3148 |
11.71 |
|
|
|
2 |
A |
3078 |
3073 |
6.88 |
|
|
|
3 |
A |
3063 |
3057 |
10.61 |
|
|
|
4 |
A |
3056 |
3050 |
13.69 |
|
|
|
5 |
A |
3035 |
3029 |
15.96 |
|
|
|
6 |
A |
3024 |
3018 |
1.43 |
|
|
|
7 |
A |
2961 |
2955 |
15.50 |
|
|
|
8 |
A |
1636 |
1633 |
2.18 |
|
|
|
9 |
A |
1429 |
1426 |
1.55 |
|
|
|
10 |
A |
1422 |
1419 |
9.08 |
|
|
|
11 |
A |
1408 |
1405 |
7.46 |
|
|
|
12 |
A |
1349 |
1346 |
6.07 |
|
|
|
13 |
A |
1287 |
1285 |
2.23 |
|
|
|
14 |
A |
1272 |
1270 |
2.30 |
|
|
|
15 |
A |
1191 |
1189 |
15.10 |
|
|
|
16 |
A |
1148 |
1146 |
18.58 |
|
|
|
17 |
A |
1063 |
1061 |
3.68 |
|
|
|
18 |
A |
996 |
994 |
28.67 |
|
|
|
19 |
A |
976 |
974 |
12.78 |
|
|
|
20 |
A |
945 |
943 |
9.01 |
|
|
|
21 |
A |
928 |
926 |
32.56 |
|
|
|
22 |
A |
837 |
836 |
8.92 |
|
|
|
23 |
A |
681 |
679 |
32.90 |
|
|
|
24 |
A |
575 |
574 |
24.36 |
|
|
|
25 |
A |
431 |
430 |
12.50 |
|
|
|
26 |
A |
309 |
308 |
1.35 |
|
|
|
27 |
A |
294 |
294 |
2.32 |
|
|
|
28 |
A |
266 |
266 |
6.70 |
|
|
|
29 |
A |
234 |
234 |
0.20 |
|
|
|
30 |
A |
102 |
102 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21074.2 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 21034.2 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 BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
-0.600 |
|
|
|
2 |
C |
1.676 |
|
|
|
3 |
H |
-0.680 |
|
|
|
4 |
C |
0.642 |
|
|
|
5 |
H |
-0.558 |
|
|
|
6 |
C |
0.365 |
|
|
|
7 |
H |
-0.252 |
|
|
|
8 |
H |
-0.321 |
|
|
|
9 |
H |
-0.286 |
|
|
|
10 |
C |
1.004 |
|
|
|
11 |
H |
-0.799 |
|
|
|
12 |
Cl |
-0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.708 |
1.578 |
-0.319 |
2.347 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.903 |
-2.335 |
-0.019 |
y |
-2.335 |
-40.229 |
-0.174 |
z |
-0.019 |
-0.174 |
-37.601 |
|
Traceless |
| x | y | z |
x |
-0.988 |
-2.335 |
-0.019 |
y |
-2.335 |
-1.478 |
-0.174 |
z |
-0.019 |
-0.174 |
2.466 |
|
Polar |
3z2-r2 | 4.931 |
x2-y2 | 0.326 |
xy | -2.335 |
xz | -0.019 |
yz | -0.174 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.242 |
-0.201 |
-0.486 |
y |
-0.201 |
10.098 |
0.102 |
z |
-0.486 |
0.102 |
8.792 |
<r2> (average value of r
2) Å
2
<r2> |
179.785 |
(<r2>)1/2 |
13.408 |