Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3357 |
3050 |
8.30 |
238.31 |
0.04 |
0.07 |
2 |
A1 |
3241 |
2945 |
42.21 |
143.01 |
0.11 |
0.20 |
3 |
A1 |
1757 |
1597 |
0.26 |
88.08 |
0.02 |
0.04 |
4 |
A1 |
1300 |
1181 |
4.29 |
32.22 |
0.11 |
0.19 |
5 |
A1 |
1144 |
1039 |
1.01 |
12.35 |
0.29 |
0.45 |
6 |
A1 |
1026 |
932 |
27.90 |
14.03 |
0.20 |
0.33 |
7 |
A1 |
943 |
857 |
0.00 |
4.39 |
0.49 |
0.66 |
8 |
A1 |
895 |
813 |
78.65 |
8.63 |
0.08 |
0.15 |
9 |
A1 |
423 |
384 |
5.89 |
2.73 |
0.46 |
0.63 |
10 |
A2 |
3322 |
3018 |
0.00 |
144.83 |
0.75 |
0.86 |
11 |
A2 |
1428 |
1297 |
0.00 |
5.84 |
0.75 |
0.86 |
12 |
A2 |
1326 |
1205 |
0.00 |
7.83 |
0.75 |
0.86 |
13 |
A2 |
1069 |
971 |
0.00 |
1.54 |
0.75 |
0.86 |
14 |
A2 |
1023 |
930 |
0.00 |
1.39 |
0.75 |
0.86 |
15 |
A2 |
855 |
777 |
0.00 |
3.73 |
0.75 |
0.86 |
16 |
A2 |
365 |
331 |
0.00 |
1.05 |
0.75 |
0.86 |
17 |
B1 |
3355 |
3048 |
34.46 |
59.74 |
0.75 |
0.86 |
18 |
B1 |
1729 |
1571 |
17.92 |
0.19 |
0.75 |
0.86 |
19 |
B1 |
1345 |
1222 |
9.23 |
0.24 |
0.75 |
0.86 |
20 |
B1 |
1193 |
1084 |
0.32 |
0.00 |
0.75 |
0.86 |
21 |
B1 |
1073 |
975 |
2.17 |
7.60 |
0.75 |
0.86 |
22 |
B1 |
804 |
731 |
50.26 |
0.20 |
0.75 |
0.86 |
23 |
B2 |
3324 |
3020 |
30.22 |
39.89 |
0.75 |
0.86 |
24 |
B2 |
3232 |
2937 |
26.88 |
112.43 |
0.75 |
0.86 |
25 |
B2 |
1425 |
1295 |
43.44 |
0.00 |
0.75 |
0.86 |
26 |
B2 |
1288 |
1170 |
6.76 |
0.24 |
0.75 |
0.86 |
27 |
B2 |
1090 |
991 |
3.12 |
4.17 |
0.75 |
0.86 |
28 |
B2 |
1019 |
926 |
5.65 |
0.01 |
0.75 |
0.86 |
29 |
B2 |
913 |
829 |
10.65 |
0.44 |
0.75 |
0.86 |
30 |
B2 |
542 |
492 |
7.09 |
1.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 22901.0 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 20807.9 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.364 |
|
|
|
2 |
C |
-0.364 |
|
|
|
3 |
H |
0.094 |
|
|
|
4 |
H |
0.094 |
|
|
|
5 |
C |
-0.017 |
|
|
|
6 |
C |
-0.017 |
|
|
|
7 |
C |
-0.017 |
|
|
|
8 |
C |
-0.017 |
|
|
|
9 |
H |
0.152 |
|
|
|
10 |
H |
0.152 |
|
|
|
11 |
H |
0.152 |
|
|
|
12 |
H |
0.152 |
|
|
|
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 |
-0.110 |
0.110 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.298 |
0.000 |
0.000 |
y |
0.000 |
-32.748 |
0.000 |
z |
0.000 |
0.000 |
-36.869 |
|
Traceless |
| x | y | z |
x |
-1.490 |
0.000 |
0.000 |
y |
0.000 |
3.836 |
0.000 |
z |
0.000 |
0.000 |
-2.346 |
|
Polar |
3z2-r2 | -4.691 |
x2-y2 | -3.551 |
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 |
9.629 |
0.000 |
0.000 |
y |
0.000 |
9.999 |
0.000 |
z |
0.000 |
0.000 |
7.406 |
<r2> (average value of r
2) Å
2
<r2> |
117.838 |
(<r2>)1/2 |
10.855 |