Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3191 |
3129 |
10.18 |
|
|
|
2 |
A' |
3116 |
3055 |
12.34 |
|
|
|
3 |
A' |
3075 |
3015 |
36.45 |
|
|
|
4 |
A' |
2997 |
2938 |
24.63 |
|
|
|
5 |
A' |
2958 |
2900 |
36.64 |
|
|
|
6 |
A' |
1666 |
1633 |
15.80 |
|
|
|
7 |
A' |
1514 |
1484 |
4.14 |
|
|
|
8 |
A' |
1474 |
1445 |
1.16 |
|
|
|
9 |
A' |
1413 |
1385 |
5.31 |
|
|
|
10 |
A' |
1362 |
1336 |
27.69 |
|
|
|
11 |
A' |
1314 |
1288 |
1.17 |
|
|
|
12 |
A' |
1254 |
1230 |
5.47 |
|
|
|
13 |
A' |
1090 |
1069 |
0.69 |
|
|
|
14 |
A' |
1035 |
1015 |
6.89 |
|
|
|
15 |
A' |
879 |
861 |
6.30 |
|
|
|
16 |
A' |
806 |
791 |
70.34 |
|
|
|
17 |
A' |
511 |
501 |
4.23 |
|
|
|
18 |
A' |
324 |
318 |
1.35 |
|
|
|
19 |
A' |
186 |
183 |
0.45 |
|
|
|
20 |
A" |
3069 |
3009 |
38.48 |
|
|
|
21 |
A" |
2982 |
2923 |
21.35 |
|
|
|
22 |
A" |
1505 |
1476 |
5.99 |
|
|
|
23 |
A" |
1280 |
1255 |
0.06 |
|
|
|
24 |
A" |
1091 |
1070 |
1.12 |
|
|
|
25 |
A" |
944 |
926 |
36.89 |
|
|
|
26 |
A" |
806 |
790 |
8.25 |
|
|
|
27 |
A" |
706 |
692 |
0.03 |
|
|
|
28 |
A" |
302 |
296 |
0.67 |
|
|
|
29 |
A" |
196 |
192 |
0.49 |
|
|
|
30 |
A" |
138 |
135 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21591.0 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 21167.8 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.469 |
|
|
|
2 |
H |
0.156 |
|
|
|
3 |
H |
0.159 |
|
|
|
4 |
H |
0.159 |
|
|
|
5 |
C |
-0.302 |
|
|
|
6 |
H |
0.161 |
|
|
|
7 |
H |
0.161 |
|
|
|
8 |
C |
-0.274 |
|
|
|
9 |
Cl |
-0.032 |
|
|
|
10 |
H |
0.188 |
|
|
|
11 |
C |
-0.060 |
|
|
|
12 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.024 |
-1.942 |
0.000 |
2.196 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.031 |
1.439 |
0.000 |
y |
1.439 |
-37.775 |
0.000 |
z |
0.000 |
0.000 |
-39.039 |
|
Traceless |
| x | y | z |
x |
1.376 |
1.439 |
0.000 |
y |
1.439 |
0.260 |
0.000 |
z |
0.000 |
0.000 |
-1.636 |
|
Polar |
3z2-r2 | -3.272 |
x2-y2 | 0.744 |
xy | 1.439 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.671 |
-1.435 |
0.000 |
y |
-1.435 |
11.136 |
0.000 |
z |
0.000 |
0.000 |
4.986 |
<r2> (average value of r
2) Å
2
<r2> |
223.422 |
(<r2>)1/2 |
14.947 |