Vibrational Frequencies calculated at LSDA/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 |
3207 |
3141 |
0.16 |
|
|
|
2 |
A1 |
3024 |
2963 |
5.02 |
|
|
|
3 |
A1 |
1750 |
1714 |
10.96 |
|
|
|
4 |
A1 |
1611 |
1578 |
9.77 |
|
|
|
5 |
A1 |
1393 |
1364 |
27.37 |
|
|
|
6 |
A1 |
1260 |
1234 |
127.14 |
|
|
|
7 |
A1 |
1056 |
1035 |
18.26 |
|
|
|
8 |
A1 |
877 |
859 |
0.16 |
|
|
|
9 |
A1 |
580 |
568 |
5.18 |
|
|
|
10 |
A1 |
378 |
371 |
14.70 |
|
|
|
11 |
A2 |
1121 |
1098 |
0.00 |
|
|
|
12 |
A2 |
1010 |
990 |
0.00 |
|
|
|
13 |
A2 |
640 |
627 |
0.00 |
|
|
|
14 |
A2 |
259 |
254 |
0.00 |
|
|
|
15 |
B1 |
3073 |
3011 |
1.16 |
|
|
|
16 |
B1 |
961 |
941 |
33.64 |
|
|
|
17 |
B1 |
806 |
789 |
24.05 |
|
|
|
18 |
B1 |
438 |
429 |
5.00 |
|
|
|
19 |
B1 |
107 |
105 |
20.34 |
|
|
|
20 |
B2 |
3182 |
3118 |
0.08 |
|
|
|
21 |
B2 |
1716 |
1682 |
321.22 |
|
|
|
22 |
B2 |
1327 |
1300 |
16.76 |
|
|
|
23 |
B2 |
1223 |
1198 |
6.23 |
|
|
|
24 |
B2 |
1154 |
1131 |
0.87 |
|
|
|
25 |
B2 |
838 |
821 |
0.91 |
|
|
|
26 |
B2 |
705 |
690 |
5.12 |
|
|
|
27 |
B2 |
513 |
502 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17104.0 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 16756.8 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 LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.448 |
|
|
|
2 |
C |
0.226 |
|
|
|
3 |
C |
0.226 |
|
|
|
4 |
C |
-0.113 |
|
|
|
5 |
C |
-0.113 |
|
|
|
6 |
O |
-0.340 |
|
|
|
7 |
O |
-0.340 |
|
|
|
8 |
H |
0.248 |
|
|
|
9 |
H |
0.248 |
|
|
|
10 |
H |
0.203 |
|
|
|
11 |
H |
0.203 |
|
|
|
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 |
-1.658 |
1.658 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.060 |
0.000 |
0.000 |
y |
0.000 |
-55.283 |
0.000 |
z |
0.000 |
0.000 |
-33.789 |
|
Traceless |
| x | y | z |
x |
6.476 |
0.000 |
0.000 |
y |
0.000 |
-19.358 |
0.000 |
z |
0.000 |
0.000 |
12.882 |
|
Polar |
3z2-r2 | 25.764 |
x2-y2 | 17.223 |
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 |
3.805 |
0.000 |
0.000 |
y |
0.000 |
11.623 |
0.000 |
z |
0.000 |
0.000 |
7.888 |
<r2> (average value of r
2) Å
2
<r2> |
189.153 |
(<r2>)1/2 |
13.753 |