Vibrational Frequencies calculated at PBEPBE/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 |
3175 |
3130 |
13.98 |
|
|
|
2 |
A |
3154 |
3109 |
21.12 |
|
|
|
3 |
A |
3131 |
3087 |
3.89 |
|
|
|
4 |
A |
3095 |
3051 |
6.89 |
|
|
|
5 |
A |
3040 |
2996 |
19.47 |
|
|
|
6 |
A |
3002 |
2959 |
20.66 |
|
|
|
7 |
A |
2990 |
2947 |
15.02 |
|
|
|
8 |
A |
2966 |
2923 |
40.79 |
|
|
|
9 |
A |
1667 |
1643 |
20.51 |
|
|
|
10 |
A |
1612 |
1589 |
0.67 |
|
|
|
11 |
A |
1473 |
1452 |
3.91 |
|
|
|
12 |
A |
1448 |
1428 |
1.00 |
|
|
|
13 |
A |
1431 |
1410 |
0.86 |
|
|
|
14 |
A |
1345 |
1326 |
0.95 |
|
|
|
15 |
A |
1299 |
1281 |
2.37 |
|
|
|
16 |
A |
1248 |
1230 |
0.02 |
|
|
|
17 |
A |
1237 |
1220 |
1.86 |
|
|
|
18 |
A |
1212 |
1195 |
0.19 |
|
|
|
19 |
A |
1140 |
1124 |
0.42 |
|
|
|
20 |
A |
1096 |
1081 |
1.66 |
|
|
|
21 |
A |
1001 |
987 |
3.44 |
|
|
|
22 |
A |
999 |
984 |
3.31 |
|
|
|
23 |
A |
947 |
934 |
2.28 |
|
|
|
24 |
A |
936 |
923 |
2.03 |
|
|
|
25 |
A |
907 |
894 |
7.75 |
|
|
|
26 |
A |
842 |
830 |
0.65 |
|
|
|
27 |
A |
835 |
823 |
16.38 |
|
|
|
28 |
A |
824 |
812 |
33.51 |
|
|
|
29 |
A |
770 |
759 |
9.37 |
|
|
|
30 |
A |
758 |
747 |
0.57 |
|
|
|
31 |
A |
652 |
643 |
9.17 |
|
|
|
32 |
A |
613 |
605 |
0.37 |
|
|
|
33 |
A |
500 |
493 |
13.33 |
|
|
|
34 |
A |
347 |
342 |
0.60 |
|
|
|
35 |
A |
285 |
281 |
0.53 |
|
|
|
36 |
A |
60 |
59 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26020.6 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 25648.5 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 PBEPBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.380 |
|
|
|
2 |
H |
0.173 |
|
|
|
3 |
H |
0.173 |
|
|
|
4 |
C |
-0.346 |
|
|
|
5 |
H |
0.165 |
|
|
|
6 |
H |
0.165 |
|
|
|
7 |
C |
-0.450 |
|
|
|
8 |
H |
0.143 |
|
|
|
9 |
H |
0.142 |
|
|
|
10 |
C |
0.192 |
|
|
|
11 |
C |
-0.141 |
|
|
|
12 |
H |
0.139 |
|
|
|
13 |
C |
-0.107 |
|
|
|
14 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.775 |
-0.235 |
0.000 |
0.810 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.112 |
-0.071 |
-0.000 |
y |
-0.071 |
-33.978 |
0.000 |
z |
-0.000 |
0.000 |
-38.496 |
|
Traceless |
| x | y | z |
x |
1.125 |
-0.071 |
-0.000 |
y |
-0.071 |
2.826 |
0.000 |
z |
-0.000 |
0.000 |
-3.951 |
|
Polar |
3z2-r2 | -7.903 |
x2-y2 | -1.134 |
xy | -0.071 |
xz | -0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.133 |
0.049 |
0.000 |
y |
0.049 |
8.986 |
0.000 |
z |
0.000 |
0.000 |
4.990 |
<r2> (average value of r
2) Å
2
<r2> |
154.294 |
(<r2>)1/2 |
12.422 |