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 |
A' |
3204 |
3059 |
5.29 |
|
|
|
2 |
A' |
3167 |
3024 |
21.67 |
|
|
|
3 |
A' |
3146 |
3003 |
4.40 |
|
|
|
4 |
A' |
3055 |
2917 |
11.12 |
|
|
|
5 |
A' |
2894 |
2763 |
110.23 |
|
|
|
6 |
A' |
1828 |
1745 |
278.95 |
|
|
|
7 |
A' |
1738 |
1660 |
48.93 |
|
|
|
8 |
A' |
1488 |
1421 |
18.25 |
|
|
|
9 |
A' |
1417 |
1353 |
1.59 |
|
|
|
10 |
A' |
1411 |
1347 |
4.53 |
|
|
|
11 |
A' |
1321 |
1262 |
3.68 |
|
|
|
12 |
A' |
1271 |
1213 |
1.23 |
|
|
|
13 |
A' |
1172 |
1119 |
58.39 |
|
|
|
14 |
A' |
1113 |
1062 |
15.64 |
|
|
|
15 |
A' |
943 |
900 |
26.26 |
|
|
|
16 |
A' |
541 |
517 |
8.66 |
|
|
|
17 |
A' |
454 |
433 |
2.47 |
|
|
|
18 |
A' |
196 |
187 |
6.46 |
|
|
|
19 |
A" |
3117 |
2976 |
10.28 |
|
|
|
20 |
A" |
1482 |
1415 |
9.06 |
|
|
|
21 |
A" |
1068 |
1020 |
1.18 |
|
|
|
22 |
A" |
1033 |
987 |
2.99 |
|
|
|
23 |
A" |
1007 |
962 |
30.24 |
|
|
|
24 |
A" |
792 |
756 |
0.02 |
|
|
|
25 |
A" |
299 |
286 |
7.47 |
|
|
|
26 |
A" |
202 |
193 |
0.54 |
|
|
|
27 |
A" |
131 |
125 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19744.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18852.3 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 |
-0.405 |
|
|
|
2 |
C |
-0.077 |
|
|
|
3 |
C |
-0.126 |
|
|
|
4 |
C |
0.269 |
|
|
|
5 |
O |
-0.423 |
|
|
|
6 |
H |
0.071 |
|
|
|
7 |
H |
0.127 |
|
|
|
8 |
H |
0.122 |
|
|
|
9 |
H |
0.142 |
|
|
|
10 |
H |
0.150 |
|
|
|
11 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.428 |
-1.877 |
0.000 |
3.909 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.066 |
3.209 |
0.000 |
y |
3.209 |
-29.210 |
0.000 |
z |
0.000 |
0.000 |
-30.397 |
|
Traceless |
| x | y | z |
x |
-4.263 |
3.209 |
0.000 |
y |
3.209 |
3.021 |
0.000 |
z |
0.000 |
0.000 |
1.241 |
|
Polar |
3z2-r2 | 2.483 |
x2-y2 | -4.856 |
xy | 3.209 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.186 |
-1.871 |
0.000 |
y |
-1.871 |
7.041 |
0.000 |
z |
0.000 |
0.000 |
3.638 |
<r2> (average value of r
2) Å
2
<r2> |
160.006 |
(<r2>)1/2 |
12.649 |