Vibrational Frequencies calculated at B1B95/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3299 |
3150 |
2.43 |
|
|
|
2 |
A1 |
3211 |
3066 |
22.09 |
|
|
|
3 |
A1 |
3101 |
2961 |
57.03 |
|
|
|
4 |
A1 |
1564 |
1493 |
0.18 |
|
|
|
5 |
A1 |
1340 |
1279 |
1.40 |
|
|
|
6 |
A1 |
1128 |
1077 |
0.00 |
|
|
|
7 |
A1 |
916 |
874 |
1.11 |
|
|
|
8 |
A1 |
706 |
675 |
8.95 |
|
|
|
9 |
A1 |
430 |
410 |
1.25 |
|
|
|
10 |
A2 |
1196 |
1142 |
0.00 |
|
|
|
11 |
A2 |
1095 |
1045 |
0.00 |
|
|
|
12 |
A2 |
951 |
908 |
0.00 |
|
|
|
13 |
A2 |
881 |
841 |
0.00 |
|
|
|
14 |
B1 |
3286 |
3137 |
6.10 |
|
|
|
15 |
B1 |
1199 |
1145 |
12.82 |
|
|
|
16 |
B1 |
1150 |
1098 |
9.71 |
|
|
|
17 |
B1 |
1019 |
973 |
2.52 |
|
|
|
18 |
B1 |
789 |
753 |
65.98 |
|
|
|
19 |
B2 |
3214 |
3068 |
15.51 |
|
|
|
20 |
B2 |
3106 |
2965 |
41.78 |
|
|
|
21 |
B2 |
1520 |
1451 |
0.31 |
|
|
|
22 |
B2 |
1357 |
1296 |
0.05 |
|
|
|
23 |
B2 |
1125 |
1075 |
0.65 |
|
|
|
24 |
B2 |
963 |
919 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19271.3 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18400.3 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.130 |
|
|
|
2 |
C |
-0.130 |
|
|
|
3 |
C |
-0.364 |
|
|
|
4 |
C |
-0.364 |
|
|
|
5 |
H |
0.171 |
|
|
|
6 |
H |
0.171 |
|
|
|
7 |
H |
0.165 |
|
|
|
8 |
H |
0.165 |
|
|
|
9 |
H |
0.158 |
|
|
|
10 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.778 |
0.778 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.108 |
0.000 |
0.000 |
y |
0.000 |
-23.682 |
0.000 |
z |
0.000 |
0.000 |
-23.537 |
|
Traceless |
| x | y | z |
x |
-2.499 |
0.000 |
0.000 |
y |
0.000 |
1.140 |
0.000 |
z |
0.000 |
0.000 |
1.358 |
|
Polar |
3z2-r2 | 2.717 |
x2-y2 | -2.426 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.886 |
0.000 |
0.000 |
y |
0.000 |
6.277 |
0.000 |
z |
0.000 |
0.000 |
5.237 |
<r2> (average value of r
2) Å
2
<r2> |
61.821 |
(<r2>)1/2 |
7.863 |