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' |
3156 |
3095 |
10.77 |
|
|
|
2 |
A' |
3145 |
3083 |
37.44 |
|
|
|
3 |
A' |
3118 |
3057 |
21.59 |
|
|
|
4 |
A' |
3112 |
3051 |
6.83 |
|
|
|
5 |
A' |
2972 |
2913 |
3.84 |
|
|
|
6 |
A' |
1702 |
1668 |
219.77 |
|
|
|
7 |
A' |
1663 |
1630 |
22.07 |
|
|
|
8 |
A' |
1578 |
1547 |
27.39 |
|
|
|
9 |
A' |
1433 |
1405 |
3.86 |
|
|
|
10 |
A' |
1402 |
1375 |
18.86 |
|
|
|
11 |
A' |
1384 |
1357 |
9.88 |
|
|
|
12 |
A' |
1315 |
1290 |
7.05 |
|
|
|
13 |
A' |
1230 |
1205 |
18.38 |
|
|
|
14 |
A' |
1179 |
1155 |
3.91 |
|
|
|
15 |
A' |
1145 |
1123 |
17.72 |
|
|
|
16 |
A' |
992 |
973 |
11.04 |
|
|
|
17 |
A' |
945 |
926 |
4.06 |
|
|
|
18 |
A' |
931 |
913 |
2.00 |
|
|
|
19 |
A' |
734 |
720 |
7.37 |
|
|
|
20 |
A' |
567 |
556 |
0.96 |
|
|
|
21 |
A' |
485 |
475 |
10.71 |
|
|
|
22 |
A' |
444 |
435 |
7.51 |
|
|
|
23 |
A" |
2998 |
2939 |
4.02 |
|
|
|
24 |
A" |
1177 |
1154 |
3.42 |
|
|
|
25 |
A" |
985 |
966 |
0.20 |
|
|
|
26 |
A" |
951 |
932 |
0.96 |
|
|
|
27 |
A" |
922 |
904 |
3.19 |
|
|
|
28 |
A" |
797 |
781 |
2.88 |
|
|
|
29 |
A" |
696 |
682 |
49.92 |
|
|
|
30 |
A" |
524 |
514 |
6.99 |
|
|
|
31 |
A" |
429 |
421 |
0.02 |
|
|
|
32 |
A" |
257 |
252 |
0.03 |
|
|
|
33 |
A" |
37 |
36 |
6.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22201.4 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 21766.2 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.431 |
|
|
|
2 |
C |
-0.170 |
|
|
|
3 |
C |
-0.130 |
|
|
|
4 |
C |
-0.116 |
|
|
|
5 |
C |
-0.108 |
|
|
|
6 |
C |
-0.428 |
|
|
|
7 |
O |
-0.472 |
|
|
|
8 |
H |
0.152 |
|
|
|
9 |
H |
0.152 |
|
|
|
10 |
H |
0.143 |
|
|
|
11 |
H |
0.149 |
|
|
|
12 |
H |
0.200 |
|
|
|
13 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.345 |
-3.485 |
0.000 |
3.503 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.469 |
-0.234 |
0.000 |
y |
-0.234 |
-45.990 |
0.000 |
z |
0.000 |
0.000 |
-41.147 |
|
Traceless |
| x | y | z |
x |
9.099 |
-0.234 |
0.000 |
y |
-0.234 |
-8.182 |
0.000 |
z |
0.000 |
0.000 |
-0.918 |
|
Polar |
3z2-r2 | -1.835 |
x2-y2 | 11.521 |
xy | -0.234 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.891 |
0.025 |
0.000 |
y |
0.025 |
12.426 |
0.000 |
z |
0.000 |
0.000 |
4.334 |
<r2> (average value of r
2) Å
2
<r2> |
188.047 |
(<r2>)1/2 |
13.713 |