Vibrational Frequencies calculated at B1B95/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 |
3190 |
3066 |
2.28 |
|
|
|
2 |
A |
3156 |
3034 |
14.29 |
|
|
|
3 |
A |
3144 |
3022 |
26.26 |
|
|
|
4 |
A |
3118 |
2997 |
13.51 |
|
|
|
5 |
A |
3112 |
2991 |
1.15 |
|
|
|
6 |
A |
3103 |
2982 |
0.97 |
|
|
|
7 |
A |
3060 |
2941 |
22.85 |
|
|
|
8 |
A |
3059 |
2941 |
12.96 |
|
|
|
9 |
A |
1475 |
1418 |
6.73 |
|
|
|
10 |
A |
1460 |
1403 |
7.92 |
|
|
|
11 |
A |
1451 |
1395 |
4.30 |
|
|
|
12 |
A |
1443 |
1387 |
3.85 |
|
|
|
13 |
A |
1399 |
1345 |
0.81 |
|
|
|
14 |
A |
1382 |
1329 |
1.78 |
|
|
|
15 |
A |
1321 |
1269 |
6.90 |
|
|
|
16 |
A |
1308 |
1258 |
0.84 |
|
|
|
17 |
A |
1270 |
1221 |
5.76 |
|
|
|
18 |
A |
1224 |
1176 |
6.19 |
|
|
|
19 |
A |
1181 |
1135 |
17.02 |
|
|
|
20 |
A |
1138 |
1094 |
1.53 |
|
|
|
21 |
A |
1084 |
1042 |
1.67 |
|
|
|
22 |
A |
1065 |
1024 |
1.04 |
|
|
|
23 |
A |
1055 |
1014 |
2.81 |
|
|
|
24 |
A |
941 |
904 |
9.98 |
|
|
|
25 |
A |
839 |
806 |
6.32 |
|
|
|
26 |
A |
808 |
777 |
8.92 |
|
|
|
27 |
A |
749 |
720 |
55.46 |
|
|
|
28 |
A |
669 |
643 |
35.56 |
|
|
|
29 |
A |
456 |
438 |
1.78 |
|
|
|
30 |
A |
380 |
366 |
1.63 |
|
|
|
31 |
A |
295 |
283 |
0.04 |
|
|
|
32 |
A |
236 |
227 |
0.41 |
|
|
|
33 |
A |
206 |
198 |
4.39 |
|
|
|
34 |
A |
191 |
183 |
2.28 |
|
|
|
35 |
A |
122 |
118 |
3.30 |
|
|
|
36 |
A |
94 |
91 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25091.3 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 24117.8 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.036 |
|
|
|
2 |
H |
0.092 |
|
|
|
3 |
H |
0.087 |
|
|
|
4 |
C |
-0.002 |
|
|
|
5 |
H |
0.077 |
|
|
|
6 |
Cl |
-0.110 |
|
|
|
7 |
C |
-0.170 |
|
|
|
8 |
C |
-0.017 |
|
|
|
9 |
H |
0.046 |
|
|
|
10 |
H |
0.035 |
|
|
|
11 |
H |
0.034 |
|
|
|
12 |
C |
-0.034 |
|
|
|
13 |
H |
0.048 |
|
|
|
14 |
Cl |
-0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.263 |
0.584 |
0.218 |
0.677 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-56.620 |
3.085 |
-0.184 |
y |
3.085 |
-50.444 |
-0.198 |
z |
-0.184 |
-0.198 |
-50.126 |
|
Traceless |
| x | y | z |
x |
-6.335 |
3.085 |
-0.184 |
y |
3.085 |
2.930 |
-0.198 |
z |
-0.184 |
-0.198 |
3.406 |
|
Polar |
3z2-r2 | 6.811 |
x2-y2 | -6.177 |
xy | 3.085 |
xz | -0.184 |
yz | -0.198 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.504 |
-0.918 |
0.183 |
y |
-0.918 |
9.818 |
-0.188 |
z |
0.183 |
-0.188 |
7.377 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |