Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3320 |
3000 |
42.27 |
|
|
|
2 |
A' |
3306 |
2986 |
0.69 |
|
|
|
3 |
A' |
3280 |
2963 |
25.90 |
|
|
|
4 |
A' |
3195 |
2887 |
34.41 |
|
|
|
5 |
A' |
3188 |
2880 |
51.56 |
|
|
|
6 |
A' |
1871 |
1690 |
14.16 |
|
|
|
7 |
A' |
1627 |
1469 |
6.51 |
|
|
|
8 |
A' |
1618 |
1462 |
1.39 |
|
|
|
9 |
A' |
1554 |
1404 |
1.76 |
|
|
|
10 |
A' |
1548 |
1399 |
1.30 |
|
|
|
11 |
A' |
1431 |
1293 |
31.02 |
|
|
|
12 |
A' |
1260 |
1138 |
34.58 |
|
|
|
13 |
A' |
1153 |
1042 |
1.91 |
|
|
|
14 |
A' |
1130 |
1020 |
11.02 |
|
|
|
15 |
A' |
969 |
875 |
32.68 |
|
|
|
16 |
A' |
650 |
587 |
31.45 |
|
|
|
17 |
A' |
554 |
500 |
0.22 |
|
|
|
18 |
A' |
359 |
324 |
0.54 |
|
|
|
19 |
A' |
248 |
224 |
1.37 |
|
|
|
20 |
A" |
3264 |
2949 |
30.04 |
|
|
|
21 |
A" |
3239 |
2926 |
42.84 |
|
|
|
22 |
A" |
1621 |
1465 |
6.72 |
|
|
|
23 |
A" |
1605 |
1450 |
7.83 |
|
|
|
24 |
A" |
1167 |
1055 |
0.03 |
|
|
|
25 |
A" |
1165 |
1053 |
4.95 |
|
|
|
26 |
A" |
914 |
826 |
17.50 |
|
|
|
27 |
A" |
508 |
459 |
2.49 |
|
|
|
28 |
A" |
268 |
242 |
2.03 |
|
|
|
29 |
A" |
206 |
186 |
1.46 |
|
|
|
30 |
A" |
104 |
94 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23160.1 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 20922.8 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 HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.181 |
|
|
|
2 |
Cl |
-0.174 |
|
|
|
3 |
C |
-0.554 |
|
|
|
4 |
C |
-0.549 |
|
|
|
5 |
H |
0.182 |
|
|
|
6 |
H |
0.182 |
|
|
|
7 |
C |
0.184 |
|
|
|
8 |
C |
-0.217 |
|
|
|
9 |
H |
0.222 |
|
|
|
10 |
H |
0.206 |
|
|
|
11 |
H |
0.169 |
|
|
|
12 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.999 |
0.171 |
0.000 |
2.006 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.597 |
0.122 |
0.000 |
y |
0.122 |
-34.885 |
0.000 |
z |
0.000 |
0.000 |
-39.228 |
|
Traceless |
| x | y | z |
x |
-1.541 |
0.122 |
0.000 |
y |
0.122 |
4.028 |
0.000 |
z |
0.000 |
0.000 |
-2.486 |
|
Polar |
3z2-r2 | -4.973 |
x2-y2 | -3.713 |
xy | 0.122 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.600 |
-1.298 |
0.000 |
y |
-1.298 |
9.454 |
0.000 |
z |
0.000 |
0.000 |
5.596 |
<r2> (average value of r
2) Å
2
<r2> |
127.869 |
(<r2>)1/2 |
11.308 |