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 |
3212 |
3149 |
12.87 |
|
|
|
2 |
A |
3184 |
3121 |
6.91 |
|
|
|
3 |
A |
3067 |
3006 |
47.81 |
|
|
|
4 |
A |
3012 |
2953 |
62.19 |
|
|
|
5 |
A |
2997 |
2938 |
28.88 |
|
|
|
6 |
A |
2964 |
2906 |
57.47 |
|
|
|
7 |
A |
1659 |
1626 |
55.03 |
|
|
|
8 |
A |
1517 |
1487 |
0.05 |
|
|
|
9 |
A |
1495 |
1465 |
0.48 |
|
|
|
10 |
A |
1392 |
1365 |
2.85 |
|
|
|
11 |
A |
1305 |
1279 |
1.86 |
|
|
|
12 |
A |
1288 |
1262 |
8.34 |
|
|
|
13 |
A |
1232 |
1208 |
5.09 |
|
|
|
14 |
A |
1194 |
1170 |
4.73 |
|
|
|
15 |
A |
1150 |
1127 |
55.17 |
|
|
|
16 |
A |
1070 |
1049 |
41.14 |
|
|
|
17 |
A |
1059 |
1038 |
16.22 |
|
|
|
18 |
A |
991 |
971 |
3.70 |
|
|
|
19 |
A |
920 |
902 |
17.76 |
|
|
|
20 |
A |
908 |
890 |
34.25 |
|
|
|
21 |
A |
867 |
850 |
4.60 |
|
|
|
22 |
A |
831 |
814 |
2.52 |
|
|
|
23 |
A |
823 |
806 |
3.74 |
|
|
|
24 |
A |
687 |
673 |
14.74 |
|
|
|
25 |
A |
679 |
666 |
17.01 |
|
|
|
26 |
A |
437 |
428 |
22.35 |
|
|
|
27 |
A |
60 |
59 |
1.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19997.8 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19605.9 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 |
H |
0.136 |
|
|
|
2 |
C |
-0.199 |
|
|
|
3 |
H |
0.150 |
|
|
|
4 |
C |
0.125 |
|
|
|
5 |
O |
-0.447 |
|
|
|
6 |
H |
0.155 |
|
|
|
7 |
H |
0.155 |
|
|
|
8 |
C |
-0.334 |
|
|
|
9 |
H |
0.158 |
|
|
|
10 |
H |
0.155 |
|
|
|
11 |
C |
-0.052 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.806 |
0.785 |
0.078 |
1.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.541 |
1.404 |
0.045 |
y |
1.404 |
-30.740 |
-0.092 |
z |
0.045 |
-0.092 |
-30.594 |
|
Traceless |
| x | y | z |
x |
4.126 |
1.404 |
0.045 |
y |
1.404 |
-2.172 |
-0.092 |
z |
0.045 |
-0.092 |
-1.954 |
|
Polar |
3z2-r2 | -3.908 |
x2-y2 | 4.199 |
xy | 1.404 |
xz | 0.045 |
yz | -0.092 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.165 |
-0.180 |
0.033 |
y |
-0.180 |
7.112 |
0.004 |
z |
0.033 |
0.004 |
4.332 |
<r2> (average value of r
2) Å
2
<r2> |
94.889 |
(<r2>)1/2 |
9.741 |