Vibrational Frequencies calculated at LSDA/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 |
3120 |
3086 |
8.33 |
|
|
|
2 |
A |
3086 |
3052 |
4.81 |
|
|
|
3 |
A |
3074 |
3040 |
14.31 |
|
|
|
4 |
A |
3064 |
3030 |
16.17 |
|
|
|
5 |
A |
3006 |
2973 |
9.25 |
|
|
|
6 |
A |
2976 |
2943 |
22.80 |
|
|
|
7 |
A |
2954 |
2921 |
18.18 |
|
|
|
8 |
A |
1689 |
1670 |
24.39 |
|
|
|
9 |
A |
1407 |
1391 |
8.11 |
|
|
|
10 |
A |
1393 |
1378 |
9.86 |
|
|
|
11 |
A |
1375 |
1359 |
4.38 |
|
|
|
12 |
A |
1324 |
1310 |
3.63 |
|
|
|
13 |
A |
1290 |
1276 |
0.74 |
|
|
|
14 |
A |
1228 |
1214 |
9.57 |
|
|
|
15 |
A |
1223 |
1210 |
2.15 |
|
|
|
16 |
A |
1167 |
1154 |
7.88 |
|
|
|
17 |
A |
1119 |
1106 |
0.73 |
|
|
|
18 |
A |
1062 |
1050 |
3.76 |
|
|
|
19 |
A |
1018 |
1007 |
10.19 |
|
|
|
20 |
A |
914 |
904 |
40.09 |
|
|
|
21 |
A |
898 |
888 |
22.16 |
|
|
|
22 |
A |
838 |
829 |
49.00 |
|
|
|
23 |
A |
781 |
772 |
3.46 |
|
|
|
24 |
A |
739 |
731 |
4.36 |
|
|
|
25 |
A |
429 |
425 |
1.60 |
|
|
|
26 |
A |
375 |
371 |
2.61 |
|
|
|
27 |
A |
291 |
288 |
0.29 |
|
|
|
28 |
A |
199 |
197 |
0.12 |
|
|
|
29 |
A |
163 |
161 |
0.29 |
|
|
|
30 |
A |
99 |
98 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21148.8 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 20916.2 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 LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.036 |
|
|
|
2 |
C |
0.012 |
|
|
|
3 |
H |
0.077 |
|
|
|
4 |
Cl |
-0.050 |
|
|
|
5 |
C |
-0.151 |
|
|
|
6 |
H |
0.051 |
|
|
|
7 |
H |
0.078 |
|
|
|
8 |
C |
-0.099 |
|
|
|
9 |
H |
0.067 |
|
|
|
10 |
H |
0.071 |
|
|
|
11 |
H |
0.076 |
|
|
|
12 |
C |
-0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.762 |
0.430 |
-0.037 |
1.814 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.761 |
0.115 |
0.627 |
y |
0.115 |
-37.687 |
-1.570 |
z |
0.627 |
-1.570 |
-38.132 |
|
Traceless |
| x | y | z |
x |
-0.851 |
0.115 |
0.627 |
y |
0.115 |
0.760 |
-1.570 |
z |
0.627 |
-1.570 |
0.092 |
|
Polar |
3z2-r2 | 0.183 |
x2-y2 | -1.074 |
xy | 0.115 |
xz | 0.627 |
yz | -1.570 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.597 |
0.223 |
0.622 |
y |
0.223 |
6.755 |
-0.810 |
z |
0.622 |
-0.810 |
6.265 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |