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 |
3642 |
3571 |
6.24 |
|
|
|
2 |
A |
3188 |
3126 |
22.80 |
|
|
|
3 |
A |
3171 |
3109 |
4.59 |
|
|
|
4 |
A |
3098 |
3038 |
12.07 |
|
|
|
5 |
A |
3088 |
3027 |
21.29 |
|
|
|
6 |
A |
3039 |
2979 |
57.07 |
|
|
|
7 |
A |
1495 |
1466 |
11.37 |
|
|
|
8 |
A |
1450 |
1421 |
1.07 |
|
|
|
9 |
A |
1408 |
1380 |
8.41 |
|
|
|
10 |
A |
1294 |
1269 |
73.51 |
|
|
|
11 |
A |
1212 |
1189 |
48.79 |
|
|
|
12 |
A |
1183 |
1160 |
0.14 |
|
|
|
13 |
A |
1174 |
1151 |
13.31 |
|
|
|
14 |
A |
1103 |
1082 |
0.88 |
|
|
|
15 |
A |
1043 |
1023 |
5.41 |
|
|
|
16 |
A |
1027 |
1007 |
21.21 |
|
|
|
17 |
A |
975 |
956 |
10.93 |
|
|
|
18 |
A |
921 |
903 |
20.45 |
|
|
|
19 |
A |
829 |
813 |
10.75 |
|
|
|
20 |
A |
810 |
794 |
4.73 |
|
|
|
21 |
A |
750 |
736 |
3.11 |
|
|
|
22 |
A |
403 |
395 |
15.59 |
|
|
|
23 |
A |
397 |
389 |
17.51 |
|
|
|
24 |
A |
320 |
313 |
101.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18509.5 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 18146.7 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.098 |
|
|
|
2 |
C |
-0.324 |
|
|
|
3 |
C |
-0.343 |
|
|
|
4 |
O |
-0.595 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
H |
0.157 |
|
|
|
7 |
H |
0.173 |
|
|
|
8 |
H |
0.153 |
|
|
|
9 |
H |
0.161 |
|
|
|
10 |
H |
0.387 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.337 |
1.338 |
0.606 |
1.507 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.470 |
-3.237 |
0.049 |
y |
-3.237 |
-23.867 |
-0.151 |
z |
0.049 |
-0.151 |
-23.827 |
|
Traceless |
| x | y | z |
x |
-0.623 |
-3.237 |
0.049 |
y |
-3.237 |
0.282 |
-0.151 |
z |
0.049 |
-0.151 |
0.341 |
|
Polar |
3z2-r2 | 0.683 |
x2-y2 | -0.603 |
xy | -3.237 |
xz | 0.049 |
yz | -0.151 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.389 |
-0.216 |
0.163 |
y |
-0.216 |
5.049 |
0.011 |
z |
0.163 |
0.011 |
4.666 |
<r2> (average value of r
2) Å
2
<r2> |
73.636 |
(<r2>)1/2 |
8.581 |