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 |
3078 |
3054 |
27.53 |
|
|
|
2 |
A |
3064 |
3041 |
25.15 |
|
|
|
3 |
A |
3049 |
3026 |
39.02 |
|
|
|
4 |
A |
3040 |
3017 |
31.66 |
|
|
|
5 |
A |
3035 |
3012 |
2.99 |
|
|
|
6 |
A |
2997 |
2974 |
8.08 |
|
|
|
7 |
A |
2972 |
2950 |
25.24 |
|
|
|
8 |
A |
2967 |
2944 |
26.80 |
|
|
|
9 |
A |
2932 |
2910 |
23.05 |
|
|
|
10 |
A |
1515 |
1504 |
7.96 |
|
|
|
11 |
A |
1506 |
1494 |
11.00 |
|
|
|
12 |
A |
1505 |
1493 |
0.81 |
|
|
|
13 |
A |
1491 |
1480 |
7.49 |
|
|
|
14 |
A |
1479 |
1467 |
1.02 |
|
|
|
15 |
A |
1423 |
1412 |
4.32 |
|
|
|
16 |
A |
1421 |
1410 |
8.00 |
|
|
|
17 |
A |
1376 |
1365 |
0.81 |
|
|
|
18 |
A |
1325 |
1315 |
5.25 |
|
|
|
19 |
A |
1302 |
1292 |
14.56 |
|
|
|
20 |
A |
1233 |
1224 |
22.31 |
|
|
|
21 |
A |
1167 |
1158 |
15.75 |
|
|
|
22 |
A |
1111 |
1103 |
4.39 |
|
|
|
23 |
A |
1074 |
1066 |
1.04 |
|
|
|
24 |
A |
1013 |
1005 |
1.01 |
|
|
|
25 |
A |
1008 |
1000 |
9.99 |
|
|
|
26 |
A |
968 |
960 |
11.54 |
|
|
|
27 |
A |
829 |
823 |
5.43 |
|
|
|
28 |
A |
794 |
788 |
17.83 |
|
|
|
29 |
A |
517 |
513 |
33.48 |
|
|
|
30 |
A |
450 |
447 |
2.49 |
|
|
|
31 |
A |
360 |
357 |
6.58 |
|
|
|
32 |
A |
307 |
305 |
3.14 |
|
|
|
33 |
A |
236 |
234 |
0.30 |
|
|
|
34 |
A |
224 |
222 |
0.16 |
|
|
|
35 |
A |
204 |
203 |
1.93 |
|
|
|
36 |
A |
110 |
110 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26540.4 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 26338.7 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 |
C |
-0.353 |
|
|
|
2 |
H |
0.147 |
|
|
|
3 |
H |
0.149 |
|
|
|
4 |
H |
0.131 |
|
|
|
5 |
C |
-0.209 |
|
|
|
6 |
H |
0.165 |
|
|
|
7 |
Cl |
-0.123 |
|
|
|
8 |
C |
-0.193 |
|
|
|
9 |
H |
0.124 |
|
|
|
10 |
H |
0.137 |
|
|
|
11 |
C |
-0.369 |
|
|
|
12 |
H |
0.119 |
|
|
|
13 |
H |
0.153 |
|
|
|
14 |
H |
0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.207 |
2.583 |
0.420 |
2.882 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.972 |
-2.065 |
-0.363 |
y |
-2.065 |
-40.543 |
0.232 |
z |
-0.363 |
0.232 |
-39.201 |
|
Traceless |
| x | y | z |
x |
-0.100 |
-2.065 |
-0.363 |
y |
-2.065 |
-0.956 |
0.232 |
z |
-0.363 |
0.232 |
1.056 |
|
Polar |
3z2-r2 | 2.112 |
x2-y2 | 0.571 |
xy | -2.065 |
xz | -0.363 |
yz | 0.232 |
|
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> |
190.803 |
(<r2>)1/2 |
13.813 |