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' |
3113 |
3052 |
22.80 |
|
|
|
2 |
A' |
3107 |
3046 |
12.72 |
|
|
|
3 |
A' |
3075 |
3015 |
15.07 |
|
|
|
4 |
A' |
2975 |
2917 |
17.51 |
|
|
|
5 |
A' |
2823 |
2768 |
215.90 |
|
|
|
6 |
A' |
1746 |
1712 |
79.52 |
|
|
|
7 |
A' |
1650 |
1618 |
199.70 |
|
|
|
8 |
A' |
1482 |
1453 |
30.96 |
|
|
|
9 |
A' |
1421 |
1393 |
3.56 |
|
|
|
10 |
A' |
1403 |
1376 |
0.71 |
|
|
|
11 |
A' |
1310 |
1284 |
4.15 |
|
|
|
12 |
A' |
1302 |
1277 |
21.17 |
|
|
|
13 |
A' |
1129 |
1107 |
4.57 |
|
|
|
14 |
A' |
1017 |
997 |
12.65 |
|
|
|
15 |
A' |
885 |
868 |
34.48 |
|
|
|
16 |
A' |
731 |
717 |
35.58 |
|
|
|
17 |
A' |
390 |
382 |
2.84 |
|
|
|
18 |
A' |
201 |
197 |
4.78 |
|
|
|
19 |
A" |
3026 |
2967 |
16.59 |
|
|
|
20 |
A" |
1475 |
1446 |
7.32 |
|
|
|
21 |
A" |
1057 |
1036 |
0.59 |
|
|
|
22 |
A" |
1005 |
985 |
0.49 |
|
|
|
23 |
A" |
989 |
969 |
26.73 |
|
|
|
24 |
A" |
748 |
733 |
0.01 |
|
|
|
25 |
A" |
245 |
240 |
3.69 |
|
|
|
26 |
A" |
198 |
194 |
0.60 |
|
|
|
27 |
A" |
151 |
148 |
5.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19326.9 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 18948.1 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 |
0.203 |
|
|
|
2 |
C |
-0.172 |
|
|
|
3 |
C |
-0.053 |
|
|
|
4 |
C |
-0.511 |
|
|
|
5 |
O |
-0.395 |
|
|
|
6 |
H |
0.097 |
|
|
|
7 |
H |
0.134 |
|
|
|
8 |
H |
0.173 |
|
|
|
9 |
H |
0.168 |
|
|
|
10 |
H |
0.178 |
|
|
|
11 |
H |
0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.932 |
1.163 |
0.000 |
3.154 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.316 |
-3.795 |
0.000 |
y |
-3.795 |
-28.098 |
0.000 |
z |
0.000 |
0.000 |
-30.380 |
|
Traceless |
| x | y | z |
x |
-3.077 |
-3.795 |
0.000 |
y |
-3.795 |
3.250 |
0.000 |
z |
0.000 |
0.000 |
-0.173 |
|
Polar |
3z2-r2 | -0.347 |
x2-y2 | -4.218 |
xy | -3.795 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.145 |
-1.201 |
0.000 |
y |
-1.201 |
7.282 |
0.000 |
z |
0.000 |
0.000 |
3.625 |
<r2> (average value of r
2) Å
2
<r2> |
148.061 |
(<r2>)1/2 |
12.168 |