Vibrational Frequencies calculated at wB97X-D/TZVP
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' |
3279 |
3132 |
1.20 |
66.41 |
0.74 |
0.85 |
2 |
A' |
3270 |
3123 |
3.64 |
67.14 |
0.65 |
0.79 |
3 |
A' |
3186 |
3042 |
4.90 |
208.25 |
0.16 |
0.28 |
4 |
A' |
3180 |
3037 |
0.54 |
41.30 |
0.16 |
0.27 |
5 |
A' |
3173 |
3030 |
1.94 |
33.49 |
0.33 |
0.49 |
6 |
A' |
1744 |
1666 |
6.58 |
335.47 |
0.24 |
0.39 |
7 |
A' |
1684 |
1608 |
44.10 |
13.88 |
0.28 |
0.44 |
8 |
A' |
1470 |
1404 |
1.49 |
61.53 |
0.38 |
0.55 |
9 |
A' |
1425 |
1361 |
7.68 |
5.16 |
0.43 |
0.60 |
10 |
A' |
1339 |
1279 |
0.02 |
34.86 |
0.30 |
0.46 |
11 |
A' |
1252 |
1195 |
52.01 |
15.20 |
0.46 |
0.63 |
12 |
A' |
1057 |
1009 |
8.57 |
4.74 |
0.57 |
0.73 |
13 |
A' |
910 |
869 |
10.06 |
1.60 |
0.53 |
0.69 |
14 |
A' |
645 |
616 |
23.81 |
11.88 |
0.13 |
0.23 |
15 |
A' |
541 |
516 |
2.32 |
6.50 |
0.58 |
0.74 |
16 |
A' |
400 |
382 |
1.33 |
4.35 |
0.75 |
0.86 |
17 |
A' |
264 |
252 |
0.13 |
3.37 |
0.69 |
0.82 |
18 |
A" |
1020 |
974 |
15.40 |
2.60 |
0.75 |
0.86 |
19 |
A" |
980 |
936 |
50.98 |
4.34 |
0.75 |
0.86 |
20 |
A" |
934 |
892 |
48.91 |
4.12 |
0.75 |
0.86 |
21 |
A" |
767 |
733 |
0.85 |
8.54 |
0.75 |
0.86 |
22 |
A" |
678 |
648 |
0.01 |
1.49 |
0.75 |
0.86 |
23 |
A" |
421 |
402 |
10.65 |
0.69 |
0.75 |
0.86 |
24 |
A" |
138 |
132 |
0.29 |
1.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16878.5 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 16119.0 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.247 |
|
|
|
2 |
C |
-0.030 |
|
|
|
3 |
C |
-0.064 |
|
|
|
4 |
C |
-0.288 |
|
|
|
5 |
Cl |
-0.088 |
|
|
|
6 |
H |
0.140 |
|
|
|
7 |
H |
0.150 |
|
|
|
8 |
H |
0.147 |
|
|
|
9 |
H |
0.132 |
|
|
|
10 |
H |
0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.307 |
0.978 |
0.000 |
1.633 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.666 |
-0.694 |
0.000 |
y |
-0.694 |
-32.880 |
0.000 |
z |
0.000 |
0.000 |
-40.467 |
|
Traceless |
| x | y | z |
x |
2.007 |
-0.694 |
0.000 |
y |
-0.694 |
4.686 |
0.000 |
z |
0.000 |
0.000 |
-6.694 |
|
Polar |
3z2-r2 | -13.387 |
x2-y2 | -1.786 |
xy | -0.694 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.236 |
-1.501 |
0.000 |
y |
-1.501 |
12.449 |
0.000 |
z |
0.000 |
0.000 |
4.958 |
<r2> (average value of r
2) Å
2
<r2> |
153.281 |
(<r2>)1/2 |
12.381 |