Vibrational Frequencies calculated at BLYP/6-31G
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 |
3152 |
3128 |
3.70 |
|
|
|
2 |
A |
3074 |
3051 |
14.19 |
|
|
|
3 |
A |
3068 |
3044 |
2.94 |
|
|
|
4 |
A |
3065 |
3042 |
18.45 |
|
|
|
5 |
A |
3045 |
3022 |
34.95 |
|
|
|
6 |
A |
3003 |
2980 |
6.90 |
|
|
|
7 |
A |
2976 |
2953 |
25.05 |
|
|
|
8 |
A |
2963 |
2941 |
11.59 |
|
|
|
9 |
A |
1515 |
1503 |
9.02 |
|
|
|
10 |
A |
1506 |
1495 |
7.74 |
|
|
|
11 |
A |
1486 |
1474 |
2.60 |
|
|
|
12 |
A |
1481 |
1470 |
8.31 |
|
|
|
13 |
A |
1425 |
1414 |
4.64 |
|
|
|
14 |
A |
1382 |
1371 |
0.54 |
|
|
|
15 |
A |
1335 |
1325 |
4.22 |
|
|
|
16 |
A |
1300 |
1290 |
1.74 |
|
|
|
17 |
A |
1261 |
1252 |
11.30 |
|
|
|
18 |
A |
1219 |
1210 |
6.45 |
|
|
|
19 |
A |
1165 |
1157 |
18.87 |
|
|
|
20 |
A |
1107 |
1099 |
3.07 |
|
|
|
21 |
A |
1071 |
1063 |
1.79 |
|
|
|
22 |
A |
1055 |
1047 |
1.81 |
|
|
|
23 |
A |
1005 |
998 |
0.15 |
|
|
|
24 |
A |
940 |
933 |
11.44 |
|
|
|
25 |
A |
815 |
809 |
3.62 |
|
|
|
26 |
A |
797 |
791 |
19.12 |
|
|
|
27 |
A |
615 |
610 |
31.89 |
|
|
|
28 |
A |
558 |
554 |
84.36 |
|
|
|
29 |
A |
450 |
447 |
2.75 |
|
|
|
30 |
A |
354 |
351 |
4.20 |
|
|
|
31 |
A |
264 |
262 |
0.55 |
|
|
|
32 |
A |
234 |
232 |
0.45 |
|
|
|
33 |
A |
204 |
202 |
3.76 |
|
|
|
34 |
A |
177 |
175 |
6.67 |
|
|
|
35 |
A |
105 |
105 |
4.48 |
|
|
|
36 |
A |
91 |
90 |
2.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24631.1 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 24443.9 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
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.138 |
|
|
|
2 |
H |
0.203 |
|
|
|
3 |
H |
0.195 |
|
|
|
4 |
C |
-0.345 |
|
|
|
5 |
H |
0.188 |
|
|
|
6 |
Cl |
-0.086 |
|
|
|
7 |
C |
-0.213 |
|
|
|
8 |
C |
-0.199 |
|
|
|
9 |
H |
0.151 |
|
|
|
10 |
H |
0.128 |
|
|
|
11 |
H |
0.125 |
|
|
|
12 |
C |
-0.371 |
|
|
|
13 |
H |
0.159 |
|
|
|
14 |
Cl |
-0.073 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.379 |
0.874 |
0.296 |
0.997 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.381 |
4.564 |
-0.509 |
y |
4.564 |
-51.070 |
-0.169 |
z |
-0.509 |
-0.169 |
-50.562 |
|
Traceless |
| x | y | z |
x |
-9.565 |
4.564 |
-0.509 |
y |
4.564 |
4.402 |
-0.169 |
z |
-0.509 |
-0.169 |
5.163 |
|
Polar |
3z2-r2 | 10.326 |
x2-y2 | -9.311 |
xy | 4.564 |
xz | -0.509 |
yz | -0.169 |
|
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> |
344.631 |
(<r2>)1/2 |
18.564 |