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 |
3176 |
3114 |
29.44 |
|
|
|
2 |
A |
3096 |
3036 |
8.93 |
|
|
|
3 |
A |
3075 |
3014 |
58.75 |
|
|
|
4 |
A |
3071 |
3010 |
36.32 |
|
|
|
5 |
A |
3061 |
3001 |
34.01 |
|
|
|
6 |
A |
3016 |
2957 |
12.65 |
|
|
|
7 |
A |
2989 |
2930 |
38.59 |
|
|
|
8 |
A |
2962 |
2904 |
37.18 |
|
|
|
9 |
A |
1691 |
1658 |
8.49 |
|
|
|
10 |
A |
1509 |
1480 |
3.46 |
|
|
|
11 |
A |
1499 |
1470 |
5.05 |
|
|
|
12 |
A |
1482 |
1453 |
2.53 |
|
|
|
13 |
A |
1446 |
1418 |
0.77 |
|
|
|
14 |
A |
1404 |
1376 |
0.61 |
|
|
|
15 |
A |
1333 |
1307 |
3.97 |
|
|
|
16 |
A |
1304 |
1279 |
2.30 |
|
|
|
17 |
A |
1280 |
1255 |
0.04 |
|
|
|
18 |
A |
1188 |
1164 |
0.20 |
|
|
|
19 |
A |
1080 |
1059 |
2.72 |
|
|
|
20 |
A |
1015 |
995 |
5.92 |
|
|
|
21 |
A |
1004 |
984 |
7.23 |
|
|
|
22 |
A |
976 |
957 |
2.55 |
|
|
|
23 |
A |
894 |
877 |
36.94 |
|
|
|
24 |
A |
850 |
833 |
1.95 |
|
|
|
25 |
A |
789 |
773 |
2.98 |
|
|
|
26 |
A |
639 |
626 |
8.09 |
|
|
|
27 |
A |
428 |
419 |
0.78 |
|
|
|
28 |
A |
312 |
306 |
0.49 |
|
|
|
29 |
A |
231 |
226 |
0.02 |
|
|
|
30 |
A |
101 |
99 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23449.5 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 22989.9 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 |
C |
-0.454 |
|
|
|
2 |
C |
-0.306 |
|
|
|
3 |
C |
-0.042 |
|
|
|
4 |
C |
-0.350 |
|
|
|
5 |
H |
0.126 |
|
|
|
6 |
H |
0.157 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
H |
0.148 |
|
|
|
9 |
H |
0.148 |
|
|
|
10 |
H |
0.145 |
|
|
|
11 |
H |
0.137 |
|
|
|
12 |
H |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.340 |
0.016 |
0.092 |
0.352 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.123 |
0.513 |
0.742 |
y |
0.513 |
-25.975 |
-1.144 |
z |
0.742 |
-1.144 |
-26.706 |
|
Traceless |
| x | y | z |
x |
0.217 |
0.513 |
0.742 |
y |
0.513 |
0.440 |
-1.144 |
z |
0.742 |
-1.144 |
-0.657 |
|
Polar |
3z2-r2 | -1.314 |
x2-y2 | -0.149 |
xy | 0.513 |
xz | 0.742 |
yz | -1.144 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.463 |
0.089 |
0.982 |
y |
0.089 |
5.610 |
-0.694 |
z |
0.982 |
-0.694 |
5.225 |
<r2> (average value of r
2) Å
2
<r2> |
103.166 |
(<r2>)1/2 |
10.157 |