Vibrational Frequencies calculated at HSEh1PBE/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 |
A' |
3184 |
3067 |
7.08 |
|
|
|
2 |
A' |
3164 |
3048 |
4.05 |
|
|
|
3 |
A' |
3154 |
3039 |
6.33 |
|
|
|
4 |
A' |
3071 |
2958 |
10.85 |
|
|
|
5 |
A' |
3066 |
2953 |
14.36 |
|
|
|
6 |
A' |
1787 |
1721 |
14.29 |
|
|
|
7 |
A' |
1551 |
1494 |
15.51 |
|
|
|
8 |
A' |
1542 |
1486 |
0.45 |
|
|
|
9 |
A' |
1465 |
1411 |
10.74 |
|
|
|
10 |
A' |
1462 |
1408 |
10.72 |
|
|
|
11 |
A' |
1360 |
1310 |
30.90 |
|
|
|
12 |
A' |
1188 |
1145 |
26.96 |
|
|
|
13 |
A' |
1110 |
1069 |
5.70 |
|
|
|
14 |
A' |
1080 |
1040 |
28.95 |
|
|
|
15 |
A' |
922 |
888 |
32.78 |
|
|
|
16 |
A' |
575 |
554 |
32.28 |
|
|
|
17 |
A' |
525 |
506 |
3.56 |
|
|
|
18 |
A' |
334 |
321 |
0.79 |
|
|
|
19 |
A' |
244 |
235 |
1.82 |
|
|
|
20 |
A" |
3140 |
3024 |
5.92 |
|
|
|
21 |
A" |
3120 |
3006 |
11.85 |
|
|
|
22 |
A" |
1553 |
1496 |
12.57 |
|
|
|
23 |
A" |
1532 |
1476 |
14.89 |
|
|
|
24 |
A" |
1115 |
1074 |
5.54 |
|
|
|
25 |
A" |
1105 |
1064 |
0.60 |
|
|
|
26 |
A" |
854 |
823 |
18.74 |
|
|
|
27 |
A" |
467 |
450 |
2.71 |
|
|
|
28 |
A" |
250 |
241 |
3.18 |
|
|
|
29 |
A" |
195 |
188 |
2.51 |
|
|
|
30 |
A" |
120 |
116 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22115.4 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 21303.8 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 HSEh1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.234 |
|
|
|
2 |
Cl |
0.036 |
|
|
|
3 |
C |
-0.682 |
|
|
|
4 |
C |
-0.643 |
|
|
|
5 |
H |
0.251 |
|
|
|
6 |
H |
0.251 |
|
|
|
7 |
C |
-0.236 |
|
|
|
8 |
C |
-0.168 |
|
|
|
9 |
H |
0.232 |
|
|
|
10 |
H |
0.255 |
|
|
|
11 |
H |
0.235 |
|
|
|
12 |
H |
0.235 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.700 |
1.594 |
0.000 |
2.331 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.696 |
-1.831 |
0.000 |
y |
-1.831 |
-35.524 |
0.000 |
z |
0.000 |
0.000 |
-39.883 |
|
Traceless |
| x | y | z |
x |
1.007 |
-1.831 |
0.000 |
y |
-1.831 |
2.766 |
0.000 |
z |
0.000 |
0.000 |
-3.773 |
|
Polar |
3z2-r2 | -7.546 |
x2-y2 | -1.172 |
xy | -1.831 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.708 |
-0.123 |
0.000 |
y |
-0.123 |
7.799 |
0.000 |
z |
0.000 |
0.000 |
4.198 |
<r2> (average value of r
2) Å
2
<r2> |
174.214 |
(<r2>)1/2 |
13.199 |