Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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 |
3132 |
3115 |
9.67 |
|
|
|
2 |
A |
3084 |
3067 |
8.52 |
|
|
|
3 |
A |
3036 |
3019 |
31.56 |
|
|
|
4 |
A |
3029 |
3012 |
35.72 |
|
|
|
5 |
A |
2982 |
2965 |
13.07 |
|
|
|
6 |
A |
2964 |
2948 |
30.27 |
|
|
|
7 |
A |
2934 |
2917 |
27.23 |
|
|
|
8 |
A |
1628 |
1619 |
24.16 |
|
|
|
9 |
A |
1470 |
1462 |
2.35 |
|
|
|
10 |
A |
1461 |
1453 |
4.19 |
|
|
|
11 |
A |
1442 |
1434 |
2.39 |
|
|
|
12 |
A |
1372 |
1365 |
0.82 |
|
|
|
13 |
A |
1315 |
1307 |
3.96 |
|
|
|
14 |
A |
1283 |
1276 |
3.08 |
|
|
|
15 |
A |
1261 |
1254 |
15.44 |
|
|
|
16 |
A |
1213 |
1207 |
13.48 |
|
|
|
17 |
A |
1104 |
1098 |
0.98 |
|
|
|
18 |
A |
1057 |
1051 |
1.99 |
|
|
|
19 |
A |
995 |
989 |
8.84 |
|
|
|
20 |
A |
945 |
940 |
27.46 |
|
|
|
21 |
A |
881 |
876 |
2.89 |
|
|
|
22 |
A |
800 |
796 |
34.47 |
|
|
|
23 |
A |
773 |
769 |
15.77 |
|
|
|
24 |
A |
735 |
731 |
17.84 |
|
|
|
25 |
A |
426 |
423 |
2.22 |
|
|
|
26 |
A |
364 |
362 |
4.02 |
|
|
|
27 |
A |
282 |
280 |
0.22 |
|
|
|
28 |
A |
194 |
193 |
0.20 |
|
|
|
29 |
A |
159 |
158 |
0.32 |
|
|
|
30 |
A |
100 |
99 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21209.1 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 21092.4 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.087 |
|
|
|
2 |
C |
0.042 |
|
|
|
3 |
H |
0.114 |
|
|
|
4 |
Cl |
-0.157 |
|
|
|
5 |
C |
-0.070 |
|
|
|
6 |
H |
0.087 |
|
|
|
7 |
H |
0.098 |
|
|
|
8 |
C |
-0.195 |
|
|
|
9 |
H |
0.102 |
|
|
|
10 |
H |
0.107 |
|
|
|
11 |
H |
0.111 |
|
|
|
12 |
C |
-0.327 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.005 |
0.488 |
-0.055 |
2.064 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.616 |
-0.006 |
0.568 |
y |
-0.006 |
-37.619 |
-1.446 |
z |
0.568 |
-1.446 |
-37.808 |
|
Traceless |
| x | y | z |
x |
-1.903 |
-0.006 |
0.568 |
y |
-0.006 |
1.093 |
-1.446 |
z |
0.568 |
-1.446 |
0.810 |
|
Polar |
3z2-r2 | 1.620 |
x2-y2 | -1.998 |
xy | -0.006 |
xz | 0.568 |
yz | -1.446 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.885 |
0.202 |
0.605 |
y |
0.202 |
6.841 |
-0.657 |
z |
0.605 |
-0.657 |
6.551 |
<r2> (average value of r
2) Å
2
<r2> |
241.846 |
(<r2>)1/2 |
15.551 |