Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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' |
3227 |
2932 |
34.99 |
|
|
|
2 |
A' |
3215 |
2921 |
48.41 |
|
|
|
3 |
A' |
3170 |
2880 |
24.79 |
|
|
|
4 |
A' |
3153 |
2865 |
22.88 |
|
|
|
5 |
A' |
3142 |
2855 |
35.11 |
|
|
|
6 |
A' |
1630 |
1481 |
6.53 |
|
|
|
7 |
A' |
1617 |
1470 |
1.65 |
|
|
|
8 |
A' |
1614 |
1467 |
0.97 |
|
|
|
9 |
A' |
1608 |
1461 |
0.67 |
|
|
|
10 |
A' |
1540 |
1399 |
1.77 |
|
|
|
11 |
A' |
1527 |
1388 |
7.24 |
|
|
|
12 |
A' |
1463 |
1329 |
15.32 |
|
|
|
13 |
A' |
1375 |
1249 |
21.10 |
|
|
|
14 |
A' |
1208 |
1097 |
1.41 |
|
|
|
15 |
A' |
1125 |
1022 |
1.31 |
|
|
|
16 |
A' |
1085 |
986 |
2.71 |
|
|
|
17 |
A' |
964 |
876 |
0.07 |
|
|
|
18 |
A' |
789 |
717 |
64.69 |
|
|
|
19 |
A' |
422 |
384 |
1.23 |
|
|
|
20 |
A' |
353 |
321 |
3.56 |
|
|
|
21 |
A' |
169 |
153 |
1.65 |
|
|
|
22 |
A" |
3284 |
2984 |
17.99 |
|
|
|
23 |
A" |
3216 |
2922 |
90.42 |
|
|
|
24 |
A" |
3202 |
2909 |
0.02 |
|
|
|
25 |
A" |
3162 |
2873 |
8.74 |
|
|
|
26 |
A" |
1615 |
1468 |
6.63 |
|
|
|
27 |
A" |
1436 |
1305 |
0.17 |
|
|
|
28 |
A" |
1416 |
1287 |
0.46 |
|
|
|
29 |
A" |
1335 |
1213 |
0.11 |
|
|
|
30 |
A" |
1196 |
1087 |
0.12 |
|
|
|
31 |
A" |
1001 |
910 |
0.40 |
|
|
|
32 |
A" |
848 |
771 |
0.00 |
|
|
|
33 |
A" |
789 |
717 |
2.44 |
|
|
|
34 |
A" |
264 |
240 |
0.05 |
|
|
|
35 |
A" |
119 |
108 |
0.22 |
|
|
|
36 |
A" |
113 |
102 |
1.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28696.1 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 26073.3 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.399 |
|
|
|
2 |
H |
0.167 |
|
|
|
3 |
H |
0.167 |
|
|
|
4 |
C |
0.005 |
|
|
|
5 |
H |
0.149 |
|
|
|
6 |
H |
0.149 |
|
|
|
7 |
C |
-0.100 |
|
|
|
8 |
H |
0.129 |
|
|
|
9 |
H |
0.129 |
|
|
|
10 |
C |
-0.444 |
|
|
|
11 |
H |
0.131 |
|
|
|
12 |
H |
0.131 |
|
|
|
13 |
H |
0.121 |
|
|
|
14 |
Cl |
-0.335 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.039 |
1.461 |
0.000 |
2.508 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.832 |
-2.928 |
0.000 |
y |
-2.928 |
-43.164 |
0.000 |
z |
0.000 |
0.000 |
-39.520 |
|
Traceless |
| x | y | z |
x |
-0.490 |
-2.928 |
0.000 |
y |
-2.928 |
-2.488 |
0.000 |
z |
0.000 |
0.000 |
2.978 |
|
Polar |
3z2-r2 | 5.956 |
x2-y2 | 1.332 |
xy | -2.928 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.484 |
1.490 |
0.000 |
y |
1.490 |
10.285 |
0.000 |
z |
0.000 |
0.000 |
7.761 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |