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 |
A1 |
3197 |
3134 |
7.34 |
|
|
|
2 |
A1 |
3173 |
3111 |
17.83 |
|
|
|
3 |
A1 |
3105 |
3044 |
11.34 |
|
|
|
4 |
A1 |
1674 |
1641 |
2.45 |
|
|
|
5 |
A1 |
1510 |
1481 |
22.03 |
|
|
|
6 |
A1 |
1447 |
1418 |
0.13 |
|
|
|
7 |
A1 |
1357 |
1331 |
21.11 |
|
|
|
8 |
A1 |
1092 |
1070 |
1.42 |
|
|
|
9 |
A1 |
997 |
978 |
3.18 |
|
|
|
10 |
A1 |
902 |
885 |
5.83 |
|
|
|
11 |
A1 |
671 |
657 |
0.10 |
|
|
|
12 |
A2 |
895 |
877 |
0.00 |
|
|
|
13 |
A2 |
753 |
738 |
0.00 |
|
|
|
14 |
A2 |
665 |
652 |
0.00 |
|
|
|
15 |
A2 |
472 |
462 |
0.00 |
|
|
|
16 |
B1 |
918 |
900 |
37.91 |
|
|
|
17 |
B1 |
880 |
863 |
3.06 |
|
|
|
18 |
B1 |
770 |
755 |
43.66 |
|
|
|
19 |
B1 |
627 |
614 |
26.04 |
|
|
|
20 |
B1 |
200 |
196 |
3.25 |
|
|
|
21 |
B2 |
3190 |
3128 |
30.16 |
|
|
|
22 |
B2 |
3189 |
3126 |
10.40 |
|
|
|
23 |
B2 |
3162 |
3100 |
4.13 |
|
|
|
24 |
B2 |
1590 |
1559 |
0.01 |
|
|
|
25 |
B2 |
1316 |
1290 |
0.08 |
|
|
|
26 |
B2 |
1238 |
1213 |
0.08 |
|
|
|
27 |
B2 |
1093 |
1071 |
8.24 |
|
|
|
28 |
B2 |
955 |
936 |
2.58 |
|
|
|
29 |
B2 |
793 |
778 |
1.30 |
|
|
|
30 |
B2 |
335 |
329 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21081.7 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 20668.5 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 |
0.180 |
|
|
|
2 |
C |
-0.408 |
|
|
|
3 |
C |
-0.161 |
|
|
|
4 |
C |
-0.161 |
|
|
|
5 |
C |
-0.150 |
|
|
|
6 |
C |
-0.150 |
|
|
|
7 |
H |
0.161 |
|
|
|
8 |
H |
0.161 |
|
|
|
9 |
H |
0.131 |
|
|
|
10 |
H |
0.131 |
|
|
|
11 |
H |
0.134 |
|
|
|
12 |
H |
0.134 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.585 |
0.585 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.642 |
0.000 |
0.000 |
y |
0.000 |
-32.070 |
0.000 |
z |
0.000 |
0.000 |
-30.033 |
|
Traceless |
| x | y | z |
x |
-7.590 |
0.000 |
0.000 |
y |
0.000 |
2.268 |
0.000 |
z |
0.000 |
0.000 |
5.323 |
|
Polar |
3z2-r2 | 10.646 |
x2-y2 | -6.572 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.217 |
0.000 |
0.000 |
y |
0.000 |
9.083 |
0.000 |
z |
0.000 |
0.000 |
14.205 |
<r2> (average value of r
2) Å
2
<r2> |
139.001 |
(<r2>)1/2 |
11.790 |