Vibrational Frequencies calculated at wB97X-D/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 |
3221 |
3081 |
24.31 |
|
|
|
2 |
A |
3198 |
3059 |
1.97 |
|
|
|
3 |
A |
3138 |
3001 |
36.42 |
|
|
|
4 |
A |
3116 |
2981 |
38.94 |
|
|
|
5 |
A |
3082 |
2948 |
37.62 |
|
|
|
6 |
A |
3062 |
2929 |
16.46 |
|
|
|
7 |
A |
3034 |
2902 |
43.92 |
|
|
|
8 |
A |
3024 |
2892 |
43.63 |
|
|
|
9 |
A |
1744 |
1668 |
81.56 |
|
|
|
10 |
A |
1507 |
1441 |
3.65 |
|
|
|
11 |
A |
1495 |
1430 |
5.74 |
|
|
|
12 |
A |
1481 |
1417 |
3.02 |
|
|
|
13 |
A |
1444 |
1381 |
2.67 |
|
|
|
14 |
A |
1412 |
1351 |
2.77 |
|
|
|
15 |
A |
1381 |
1321 |
1.75 |
|
|
|
16 |
A |
1361 |
1301 |
4.41 |
|
|
|
17 |
A |
1316 |
1258 |
2.33 |
|
|
|
18 |
A |
1296 |
1240 |
108.68 |
|
|
|
19 |
A |
1265 |
1210 |
7.72 |
|
|
|
20 |
A |
1221 |
1168 |
3.02 |
|
|
|
21 |
A |
1122 |
1073 |
69.71 |
|
|
|
22 |
A |
1109 |
1061 |
10.96 |
|
|
|
23 |
A |
1079 |
1032 |
11.41 |
|
|
|
24 |
A |
1049 |
1003 |
3.05 |
|
|
|
25 |
A |
970 |
927 |
2.10 |
|
|
|
26 |
A |
962 |
920 |
14.91 |
|
|
|
27 |
A |
920 |
880 |
22.27 |
|
|
|
28 |
A |
895 |
856 |
1.43 |
|
|
|
29 |
A |
860 |
823 |
3.52 |
|
|
|
30 |
A |
771 |
737 |
7.90 |
|
|
|
31 |
A |
746 |
713 |
23.72 |
|
|
|
32 |
A |
520 |
497 |
6.57 |
|
|
|
33 |
A |
503 |
481 |
2.32 |
|
|
|
34 |
A |
453 |
433 |
15.82 |
|
|
|
35 |
A |
287 |
275 |
0.57 |
|
|
|
36 |
A |
179 |
171 |
3.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27111.0 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 25931.7 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 wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.119 |
|
|
|
2 |
C |
0.107 |
|
|
|
3 |
H |
0.115 |
|
|
|
4 |
C |
-0.268 |
|
|
|
5 |
H |
0.132 |
|
|
|
6 |
H |
0.129 |
|
|
|
7 |
C |
-0.192 |
|
|
|
8 |
H |
0.138 |
|
|
|
9 |
H |
0.126 |
|
|
|
10 |
C |
-0.304 |
|
|
|
11 |
H |
0.125 |
|
|
|
12 |
H |
0.119 |
|
|
|
13 |
C |
-0.022 |
|
|
|
14 |
O |
-0.326 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.155 |
-0.508 |
0.289 |
1.294 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.862 |
0.998 |
0.147 |
y |
0.998 |
-33.516 |
-0.578 |
z |
0.147 |
-0.578 |
-37.730 |
|
Traceless |
| x | y | z |
x |
-2.239 |
0.998 |
0.147 |
y |
0.998 |
4.280 |
-0.578 |
z |
0.147 |
-0.578 |
-2.041 |
|
Polar |
3z2-r2 | -4.081 |
x2-y2 | -4.346 |
xy | 0.998 |
xz | 0.147 |
yz | -0.578 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.257 |
-0.282 |
-0.179 |
y |
-0.282 |
8.878 |
-0.063 |
z |
-0.179 |
-0.063 |
6.330 |
<r2> (average value of r
2) Å
2
<r2> |
140.451 |
(<r2>)1/2 |
11.851 |