Vibrational Frequencies calculated at M06-2X/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3237 |
3104 |
6.16 |
|
|
|
2 |
A1 |
3233 |
3100 |
1.03 |
|
|
|
3 |
A1 |
3210 |
3077 |
0.84 |
|
|
|
4 |
A1 |
1655 |
1586 |
27.28 |
|
|
|
5 |
A1 |
1482 |
1421 |
17.27 |
|
|
|
6 |
A1 |
1176 |
1127 |
16.02 |
|
|
|
7 |
A1 |
1125 |
1079 |
14.86 |
|
|
|
8 |
A1 |
1049 |
1006 |
6.05 |
|
|
|
9 |
A1 |
697 |
668 |
1.78 |
|
|
|
10 |
A1 |
399 |
383 |
4.28 |
|
|
|
11 |
A1 |
184 |
177 |
0.90 |
|
|
|
12 |
A2 |
985 |
944 |
0.00 |
|
|
|
13 |
A2 |
570 |
546 |
0.00 |
|
|
|
14 |
A2 |
213 |
205 |
0.00 |
|
|
|
15 |
B1 |
1073 |
1028 |
1.07 |
|
|
|
16 |
B1 |
996 |
955 |
21.18 |
|
|
|
17 |
B1 |
851 |
816 |
38.23 |
|
|
|
18 |
B1 |
734 |
704 |
46.64 |
|
|
|
19 |
B1 |
470 |
450 |
6.53 |
|
|
|
20 |
B1 |
168 |
161 |
0.06 |
|
|
|
21 |
B2 |
3228 |
3094 |
2.04 |
|
|
|
22 |
B2 |
1649 |
1581 |
76.23 |
|
|
|
23 |
B2 |
1537 |
1473 |
60.98 |
|
|
|
24 |
B2 |
1365 |
1309 |
2.20 |
|
|
|
25 |
B2 |
1311 |
1257 |
0.04 |
|
|
|
26 |
B2 |
1236 |
1185 |
0.18 |
|
|
|
27 |
B2 |
1137 |
1090 |
18.68 |
|
|
|
28 |
B2 |
792 |
759 |
83.55 |
|
|
|
29 |
B2 |
438 |
420 |
6.99 |
|
|
|
30 |
B2 |
351 |
336 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18274.1 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 17519.4 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 M06-2X/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.194 |
|
|
|
2 |
C |
-0.165 |
|
|
|
3 |
C |
-0.165 |
|
|
|
4 |
C |
-0.317 |
|
|
|
5 |
C |
-0.317 |
|
|
|
6 |
C |
-0.121 |
|
|
|
7 |
Cl |
0.139 |
|
|
|
8 |
Cl |
0.139 |
|
|
|
9 |
H |
0.237 |
|
|
|
10 |
H |
0.248 |
|
|
|
11 |
H |
0.248 |
|
|
|
12 |
H |
0.268 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.262 |
2.262 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-64.196 |
0.000 |
0.000 |
y |
0.000 |
-64.856 |
0.000 |
z |
0.000 |
0.000 |
-52.937 |
|
Traceless |
| x | y | z |
x |
-5.300 |
0.000 |
0.000 |
y |
0.000 |
-6.290 |
0.000 |
z |
0.000 |
0.000 |
11.590 |
|
Polar |
3z2-r2 | 23.180 |
x2-y2 | 0.660 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.019 |
0.000 |
0.000 |
y |
0.000 |
16.016 |
0.000 |
z |
0.000 |
0.000 |
11.984 |
<r2> (average value of r
2) Å
2
<r2> |
438.996 |
(<r2>)1/2 |
20.952 |