Vibrational Frequencies calculated at HF/aug-cc-pVTZ
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' |
3262 |
2970 |
45.59 |
44.62 |
0.06 |
0.12 |
2 |
A' |
3239 |
2949 |
25.93 |
82.95 |
0.70 |
0.83 |
3 |
A' |
3222 |
2933 |
18.62 |
140.32 |
0.55 |
0.71 |
4 |
A' |
3166 |
2883 |
33.73 |
307.31 |
0.02 |
0.04 |
5 |
A' |
1624 |
1478 |
5.80 |
0.49 |
0.75 |
0.86 |
6 |
A' |
1609 |
1465 |
7.84 |
6.81 |
0.75 |
0.86 |
7 |
A' |
1548 |
1410 |
4.21 |
0.43 |
0.74 |
0.85 |
8 |
A' |
1402 |
1276 |
43.72 |
5.32 |
0.55 |
0.71 |
9 |
A' |
1286 |
1171 |
16.96 |
1.61 |
0.47 |
0.64 |
10 |
A' |
1174 |
1068 |
14.85 |
3.65 |
0.18 |
0.31 |
11 |
A' |
947 |
862 |
14.42 |
9.48 |
0.43 |
0.60 |
12 |
A' |
659 |
600 |
44.69 |
20.14 |
0.19 |
0.32 |
13 |
A' |
450 |
410 |
2.85 |
2.23 |
0.07 |
0.14 |
14 |
A' |
360 |
327 |
2.19 |
1.48 |
0.40 |
0.58 |
15 |
A' |
288 |
262 |
0.12 |
0.07 |
0.57 |
0.73 |
16 |
A" |
3247 |
2956 |
19.82 |
36.05 |
0.75 |
0.86 |
17 |
A" |
3221 |
2932 |
4.01 |
10.77 |
0.75 |
0.86 |
18 |
A" |
3159 |
2876 |
14.41 |
3.82 |
0.75 |
0.86 |
19 |
A" |
1604 |
1460 |
0.29 |
6.20 |
0.75 |
0.86 |
20 |
A" |
1599 |
1455 |
2.02 |
2.82 |
0.75 |
0.86 |
21 |
A" |
1536 |
1398 |
7.06 |
0.06 |
0.75 |
0.86 |
22 |
A" |
1479 |
1346 |
0.76 |
2.27 |
0.75 |
0.86 |
23 |
A" |
1226 |
1117 |
1.85 |
3.26 |
0.75 |
0.86 |
24 |
A" |
1027 |
935 |
0.02 |
1.82 |
0.75 |
0.86 |
25 |
A" |
1017 |
926 |
0.76 |
0.12 |
0.75 |
0.86 |
26 |
A" |
345 |
314 |
1.81 |
1.01 |
0.75 |
0.86 |
27 |
A" |
256 |
233 |
0.03 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 21975.2 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 20006.3 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.438 |
|
|
|
2 |
C |
0.256 |
|
|
|
3 |
C |
-0.967 |
|
|
|
4 |
C |
-0.967 |
|
|
|
5 |
H |
0.270 |
|
|
|
6 |
H |
0.287 |
|
|
|
7 |
H |
0.287 |
|
|
|
8 |
H |
0.331 |
|
|
|
9 |
H |
0.331 |
|
|
|
10 |
H |
0.306 |
|
|
|
11 |
H |
0.306 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.908 |
-1.585 |
0.000 |
2.481 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.215 |
0.894 |
0.000 |
y |
0.894 |
-34.264 |
0.000 |
z |
0.000 |
0.000 |
-32.857 |
|
Traceless |
| x | y | z |
x |
0.346 |
0.894 |
0.000 |
y |
0.894 |
-1.228 |
0.000 |
z |
0.000 |
0.000 |
0.882 |
|
Polar |
3z2-r2 | 1.765 |
x2-y2 | 1.049 |
xy | 0.894 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.548 |
-1.058 |
0.000 |
y |
-1.058 |
7.707 |
0.000 |
z |
0.000 |
0.000 |
7.428 |
<r2> (average value of r
2) Å
2
<r2> |
119.749 |
(<r2>)1/2 |
10.943 |