Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3106 |
3065 |
3.07 |
|
|
|
2 |
A |
3062 |
3022 |
22.63 |
|
|
|
3 |
A |
3047 |
3007 |
40.96 |
|
|
|
4 |
A |
3040 |
3001 |
8.91 |
|
|
|
5 |
A |
3032 |
2992 |
0.25 |
|
|
|
6 |
A |
3011 |
2972 |
2.85 |
|
|
|
7 |
A |
2980 |
2941 |
33.38 |
|
|
|
8 |
A |
2975 |
2936 |
8.79 |
|
|
|
9 |
A |
1480 |
1461 |
6.73 |
|
|
|
10 |
A |
1472 |
1453 |
6.75 |
|
|
|
11 |
A |
1455 |
1436 |
3.87 |
|
|
|
12 |
A |
1449 |
1430 |
4.23 |
|
|
|
13 |
A |
1388 |
1370 |
2.82 |
|
|
|
14 |
A |
1364 |
1347 |
0.47 |
|
|
|
15 |
A |
1310 |
1293 |
5.09 |
|
|
|
16 |
A |
1293 |
1276 |
2.38 |
|
|
|
17 |
A |
1263 |
1247 |
9.12 |
|
|
|
18 |
A |
1216 |
1200 |
7.72 |
|
|
|
19 |
A |
1173 |
1158 |
13.24 |
|
|
|
20 |
A |
1099 |
1085 |
1.00 |
|
|
|
21 |
A |
1072 |
1058 |
1.04 |
|
|
|
22 |
A |
1042 |
1029 |
4.06 |
|
|
|
23 |
A |
1007 |
994 |
0.43 |
|
|
|
24 |
A |
932 |
920 |
7.54 |
|
|
|
25 |
A |
808 |
797 |
1.87 |
|
|
|
26 |
A |
797 |
786 |
15.03 |
|
|
|
27 |
A |
693 |
684 |
43.21 |
|
|
|
28 |
A |
623 |
615 |
56.05 |
|
|
|
29 |
A |
455 |
449 |
1.60 |
|
|
|
30 |
A |
376 |
371 |
2.09 |
|
|
|
31 |
A |
286 |
282 |
0.12 |
|
|
|
32 |
A |
237 |
234 |
0.51 |
|
|
|
33 |
A |
216 |
214 |
2.55 |
|
|
|
34 |
A |
185 |
182 |
3.47 |
|
|
|
35 |
A |
109 |
108 |
3.27 |
|
|
|
36 |
A |
84 |
83 |
1.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24566.9 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 24247.6 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.128 |
|
|
|
2 |
H |
0.161 |
|
|
|
3 |
H |
0.169 |
|
|
|
4 |
C |
-0.143 |
|
|
|
5 |
H |
0.151 |
|
|
|
6 |
Cl |
-0.379 |
|
|
|
7 |
C |
0.088 |
|
|
|
8 |
C |
0.067 |
|
|
|
9 |
H |
0.149 |
|
|
|
10 |
H |
0.117 |
|
|
|
11 |
H |
0.127 |
|
|
|
12 |
C |
-0.467 |
|
|
|
13 |
H |
0.153 |
|
|
|
14 |
Cl |
-0.321 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.303 |
0.690 |
0.257 |
0.796 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.680 |
3.234 |
-0.243 |
y |
3.234 |
-51.377 |
-0.154 |
z |
-0.243 |
-0.154 |
-50.912 |
|
Traceless |
| x | y | z |
x |
-6.535 |
3.234 |
-0.243 |
y |
3.234 |
2.919 |
-0.154 |
z |
-0.243 |
-0.154 |
3.616 |
|
Polar |
3z2-r2 | 7.233 |
x2-y2 | -6.303 |
xy | 3.234 |
xz | -0.243 |
yz | -0.154 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.387 |
-0.705 |
0.036 |
y |
-0.705 |
12.351 |
-0.112 |
z |
0.036 |
-0.112 |
9.901 |
<r2> (average value of r
2) Å
2
<r2> |
324.425 |
(<r2>)1/2 |
18.012 |