Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
3265 |
3109 |
10.86 |
|
|
|
2 |
A |
3195 |
3042 |
5.22 |
|
|
|
3 |
A |
3172 |
3020 |
11.61 |
|
|
|
4 |
A |
3170 |
3018 |
12.99 |
|
|
|
5 |
A |
3158 |
3007 |
17.06 |
|
|
|
6 |
A |
3135 |
2986 |
1.71 |
|
|
|
7 |
A |
3071 |
2925 |
15.94 |
|
|
|
8 |
A |
1744 |
1661 |
2.62 |
|
|
|
9 |
A |
1510 |
1438 |
3.23 |
|
|
|
10 |
A |
1500 |
1428 |
10.66 |
|
|
|
11 |
A |
1469 |
1399 |
12.03 |
|
|
|
12 |
A |
1428 |
1360 |
9.54 |
|
|
|
13 |
A |
1347 |
1283 |
1.89 |
|
|
|
14 |
A |
1325 |
1261 |
1.82 |
|
|
|
15 |
A |
1288 |
1227 |
28.77 |
|
|
|
16 |
A |
1210 |
1152 |
10.40 |
|
|
|
17 |
A |
1122 |
1069 |
2.04 |
|
|
|
18 |
A |
1058 |
1008 |
39.80 |
|
|
|
19 |
A |
1026 |
977 |
8.08 |
|
|
|
20 |
A |
991 |
944 |
5.76 |
|
|
|
21 |
A |
969 |
923 |
56.43 |
|
|
|
22 |
A |
888 |
846 |
9.45 |
|
|
|
23 |
A |
735 |
700 |
43.86 |
|
|
|
24 |
A |
649 |
618 |
9.79 |
|
|
|
25 |
A |
469 |
446 |
5.48 |
|
|
|
26 |
A |
329 |
314 |
1.59 |
|
|
|
27 |
A |
310 |
295 |
1.42 |
|
|
|
28 |
A |
284 |
271 |
3.50 |
|
|
|
29 |
A |
270 |
257 |
0.56 |
|
|
|
30 |
A |
91 |
86 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22088.0 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 21034.4 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.161 |
|
|
|
2 |
C |
-0.097 |
|
|
|
3 |
H |
0.150 |
|
|
|
4 |
C |
-0.363 |
|
|
|
5 |
H |
0.194 |
|
|
|
6 |
C |
-0.072 |
|
|
|
7 |
H |
0.176 |
|
|
|
8 |
H |
0.178 |
|
|
|
9 |
H |
0.171 |
|
|
|
10 |
C |
-0.553 |
|
|
|
11 |
H |
0.165 |
|
|
|
12 |
Cl |
-0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.701 |
1.557 |
-0.346 |
2.331 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.903 |
-2.351 |
-0.076 |
y |
-2.351 |
-39.693 |
-0.233 |
z |
-0.076 |
-0.233 |
-36.641 |
|
Traceless |
| x | y | z |
x |
-0.736 |
-2.351 |
-0.076 |
y |
-2.351 |
-1.921 |
-0.233 |
z |
-0.076 |
-0.233 |
2.656 |
|
Polar |
3z2-r2 | 5.313 |
x2-y2 | 0.790 |
xy | -2.351 |
xz | -0.076 |
yz | -0.233 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.259 |
-0.157 |
-0.639 |
y |
-0.157 |
8.302 |
0.091 |
z |
-0.639 |
0.091 |
7.557 |
<r2> (average value of r
2) Å
2
<r2> |
174.750 |
(<r2>)1/2 |
13.219 |