Vibrational Frequencies calculated at B1B95/6-311G*
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' |
3235 |
3101 |
11.38 |
|
|
|
2 |
A' |
3176 |
3044 |
9.59 |
|
|
|
3 |
A' |
3133 |
3003 |
34.61 |
|
|
|
4 |
A' |
3052 |
2926 |
23.11 |
|
|
|
5 |
A' |
3033 |
2907 |
28.64 |
|
|
|
6 |
A' |
1719 |
1648 |
16.99 |
|
|
|
7 |
A' |
1515 |
1453 |
6.76 |
|
|
|
8 |
A' |
1484 |
1423 |
3.63 |
|
|
|
9 |
A' |
1417 |
1358 |
12.25 |
|
|
|
10 |
A' |
1381 |
1324 |
15.96 |
|
|
|
11 |
A' |
1333 |
1278 |
1.90 |
|
|
|
12 |
A' |
1275 |
1222 |
5.35 |
|
|
|
13 |
A' |
1112 |
1066 |
2.49 |
|
|
|
14 |
A' |
1041 |
998 |
7.07 |
|
|
|
15 |
A' |
905 |
868 |
8.12 |
|
|
|
16 |
A' |
844 |
809 |
69.62 |
|
|
|
17 |
A' |
518 |
497 |
2.83 |
|
|
|
18 |
A' |
325 |
312 |
0.72 |
|
|
|
19 |
A' |
183 |
175 |
0.59 |
|
|
|
20 |
A" |
3122 |
2993 |
37.46 |
|
|
|
21 |
A" |
3055 |
2928 |
14.16 |
|
|
|
22 |
A" |
1504 |
1442 |
10.51 |
|
|
|
23 |
A" |
1299 |
1245 |
0.17 |
|
|
|
24 |
A" |
1106 |
1060 |
1.51 |
|
|
|
25 |
A" |
971 |
931 |
49.92 |
|
|
|
26 |
A" |
830 |
795 |
8.28 |
|
|
|
27 |
A" |
726 |
696 |
0.23 |
|
|
|
28 |
A" |
275 |
264 |
1.42 |
|
|
|
29 |
A" |
175 |
168 |
0.35 |
|
|
|
30 |
A" |
156 |
149 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21948.8 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 21040.2 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.692 |
|
|
|
2 |
H |
0.230 |
|
|
|
3 |
H |
0.229 |
|
|
|
4 |
H |
0.229 |
|
|
|
5 |
C |
-0.442 |
|
|
|
6 |
H |
0.232 |
|
|
|
7 |
H |
0.232 |
|
|
|
8 |
C |
-0.324 |
|
|
|
9 |
Cl |
-0.059 |
|
|
|
10 |
H |
0.267 |
|
|
|
11 |
C |
-0.131 |
|
|
|
12 |
H |
0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.995 |
-2.025 |
0.000 |
2.256 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.670 |
1.441 |
0.000 |
y |
1.441 |
-38.492 |
0.000 |
z |
0.000 |
0.000 |
-39.937 |
|
Traceless |
| x | y | z |
x |
1.544 |
1.441 |
0.000 |
y |
1.441 |
0.312 |
0.000 |
z |
0.000 |
0.000 |
-1.856 |
|
Polar |
3z2-r2 | -3.712 |
x2-y2 | 0.822 |
xy | 1.441 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.942 |
-1.433 |
0.000 |
y |
-1.433 |
11.375 |
0.000 |
z |
0.000 |
0.000 |
5.272 |
<r2> (average value of r
2) Å
2
<r2> |
219.363 |
(<r2>)1/2 |
14.811 |