Vibrational Frequencies calculated at HF/6-31G
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 |
3317 |
2995 |
31.82 |
|
|
|
2 |
A |
3297 |
2977 |
14.47 |
|
|
|
3 |
A |
3290 |
2970 |
18.91 |
|
|
|
4 |
A |
3270 |
2953 |
13.27 |
|
|
|
5 |
A |
3259 |
2943 |
47.78 |
|
|
|
6 |
A |
3235 |
2921 |
4.39 |
|
|
|
7 |
A |
3198 |
2887 |
27.54 |
|
|
|
8 |
A |
3194 |
2884 |
33.25 |
|
|
|
9 |
A |
3175 |
2867 |
22.21 |
|
|
|
10 |
A |
1664 |
1502 |
9.38 |
|
|
|
11 |
A |
1655 |
1495 |
11.66 |
|
|
|
12 |
A |
1653 |
1493 |
2.15 |
|
|
|
13 |
A |
1645 |
1486 |
8.94 |
|
|
|
14 |
A |
1637 |
1478 |
2.65 |
|
|
|
15 |
A |
1587 |
1433 |
11.62 |
|
|
|
16 |
A |
1585 |
1432 |
3.31 |
|
|
|
17 |
A |
1543 |
1393 |
1.13 |
|
|
|
18 |
A |
1477 |
1333 |
3.41 |
|
|
|
19 |
A |
1450 |
1310 |
22.85 |
|
|
|
20 |
A |
1384 |
1249 |
34.13 |
|
|
|
21 |
A |
1306 |
1179 |
14.16 |
|
|
|
22 |
A |
1237 |
1117 |
2.01 |
|
|
|
23 |
A |
1210 |
1093 |
3.22 |
|
|
|
24 |
A |
1128 |
1018 |
13.20 |
|
|
|
25 |
A |
1120 |
1011 |
0.27 |
|
|
|
26 |
A |
1071 |
967 |
10.13 |
|
|
|
27 |
A |
920 |
831 |
8.58 |
|
|
|
28 |
A |
883 |
798 |
20.03 |
|
|
|
29 |
A |
588 |
531 |
61.79 |
|
|
|
30 |
A |
496 |
448 |
4.03 |
|
|
|
31 |
A |
404 |
365 |
7.48 |
|
|
|
32 |
A |
347 |
313 |
2.73 |
|
|
|
33 |
A |
262 |
237 |
0.38 |
|
|
|
34 |
A |
247 |
223 |
0.18 |
|
|
|
35 |
A |
227 |
205 |
1.52 |
|
|
|
36 |
A |
117 |
105 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 29037.8 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 26218.2 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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.439 |
-0.342 |
|
|
2 |
H |
0.183 |
0.106 |
|
|
3 |
H |
0.189 |
0.112 |
|
|
4 |
H |
0.167 |
0.090 |
|
|
5 |
C |
-0.292 |
0.268 |
|
|
6 |
H |
0.222 |
0.059 |
|
|
7 |
Cl |
-0.132 |
-0.344 |
|
|
8 |
C |
-0.295 |
0.036 |
|
|
9 |
H |
0.170 |
0.005 |
|
|
10 |
H |
0.185 |
0.032 |
|
|
11 |
C |
-0.455 |
-0.146 |
|
|
12 |
H |
0.151 |
0.030 |
|
|
13 |
H |
0.189 |
0.047 |
|
|
14 |
H |
0.159 |
0.046 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.356 |
2.918 |
0.509 |
3.257 |
CHELPG |
1.344 |
2.946 |
0.538 |
3.282 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.732 |
-2.437 |
-0.445 |
y |
-2.437 |
-41.708 |
0.234 |
z |
-0.445 |
0.234 |
-39.601 |
|
Traceless |
| x | y | z |
x |
-0.078 |
-2.437 |
-0.445 |
y |
-2.437 |
-1.542 |
0.234 |
z |
-0.445 |
0.234 |
1.619 |
|
Polar |
3z2-r2 | 3.239 |
x2-y2 | 0.976 |
xy | -2.437 |
xz | -0.445 |
yz | 0.234 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.552 |
0.732 |
0.124 |
y |
0.732 |
8.660 |
0.350 |
z |
0.124 |
0.350 |
6.116 |
<r2> (average value of r
2) Å
2
<r2> |
185.973 |
(<r2>)1/2 |
13.637 |