Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
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' |
3087 |
3069 |
15.62 |
|
|
|
2 |
A' |
3072 |
3054 |
5.45 |
|
|
|
3 |
A' |
3068 |
3050 |
7.58 |
|
|
|
4 |
A' |
2968 |
2951 |
21.20 |
|
|
|
5 |
A' |
2961 |
2944 |
27.00 |
|
|
|
6 |
A' |
1698 |
1688 |
13.25 |
|
|
|
7 |
A' |
1412 |
1404 |
7.74 |
|
|
|
8 |
A' |
1400 |
1392 |
1.40 |
|
|
|
9 |
A' |
1343 |
1335 |
2.64 |
|
|
|
10 |
A' |
1339 |
1332 |
2.77 |
|
|
|
11 |
A' |
1255 |
1248 |
23.68 |
|
|
|
12 |
A' |
1126 |
1119 |
33.94 |
|
|
|
13 |
A' |
1096 |
1089 |
5.64 |
|
|
|
14 |
A' |
990 |
984 |
18.64 |
|
|
|
15 |
A' |
880 |
875 |
26.29 |
|
|
|
16 |
A' |
597 |
594 |
26.34 |
|
|
|
17 |
A' |
512 |
509 |
0.25 |
|
|
|
18 |
A' |
333 |
331 |
0.70 |
|
|
|
19 |
A' |
227 |
225 |
1.72 |
|
|
|
20 |
A" |
3038 |
3020 |
8.32 |
|
|
|
21 |
A" |
3018 |
3000 |
13.93 |
|
|
|
22 |
A" |
1405 |
1396 |
5.88 |
|
|
|
23 |
A" |
1386 |
1378 |
9.61 |
|
|
|
24 |
A" |
1019 |
1013 |
1.11 |
|
|
|
25 |
A" |
1000 |
994 |
0.68 |
|
|
|
26 |
A" |
784 |
779 |
10.50 |
|
|
|
27 |
A" |
460 |
457 |
1.42 |
|
|
|
28 |
A" |
246 |
245 |
1.66 |
|
|
|
29 |
A" |
191 |
190 |
2.29 |
|
|
|
30 |
A" |
125 |
124 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21014.8 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 20892.9 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.036 |
|
|
|
2 |
Cl |
-0.092 |
|
|
|
3 |
C |
-0.008 |
|
|
|
4 |
C |
0.042 |
|
|
|
5 |
H |
0.059 |
|
|
|
6 |
H |
0.059 |
|
|
|
7 |
C |
-0.216 |
|
|
|
8 |
C |
-0.019 |
|
|
|
9 |
H |
-0.005 |
|
|
|
10 |
H |
0.044 |
|
|
|
11 |
H |
0.050 |
|
|
|
12 |
H |
0.050 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.200 |
1.031 |
0.000 |
1.582 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.755 |
-1.147 |
0.000 |
y |
-1.147 |
-35.729 |
0.000 |
z |
0.000 |
0.000 |
-39.270 |
|
Traceless |
| x | y | z |
x |
0.745 |
-1.147 |
0.000 |
y |
-1.147 |
2.283 |
0.000 |
z |
0.000 |
0.000 |
-3.028 |
|
Polar |
3z2-r2 | -6.057 |
x2-y2 | -1.025 |
xy | -1.147 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.945 |
-0.732 |
0.000 |
y |
-0.732 |
9.341 |
0.000 |
z |
0.000 |
0.000 |
5.276 |
<r2> (average value of r
2) Å
2
<r2> |
174.089 |
(<r2>)1/2 |
13.194 |