Vibrational Frequencies calculated at B3LYP/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 |
3111 |
2987 |
57.29 |
85.67 |
0.61 |
0.75 |
2 |
A1 |
3042 |
2921 |
23.41 |
182.74 |
0.00 |
0.00 |
3 |
A1 |
3034 |
2913 |
26.73 |
123.06 |
0.14 |
0.24 |
4 |
A1 |
1544 |
1483 |
3.17 |
7.75 |
0.73 |
0.85 |
5 |
A1 |
1520 |
1460 |
0.02 |
41.25 |
0.75 |
0.86 |
6 |
A1 |
1450 |
1392 |
1.53 |
2.69 |
0.71 |
0.83 |
7 |
A1 |
1190 |
1143 |
1.25 |
3.62 |
0.53 |
0.70 |
8 |
A1 |
880 |
845 |
0.76 |
10.15 |
0.28 |
0.44 |
9 |
A1 |
367 |
353 |
0.13 |
0.24 |
0.12 |
0.21 |
10 |
A2 |
3099 |
2976 |
0.00 |
7.81 |
0.75 |
0.86 |
11 |
A2 |
1521 |
1460 |
0.00 |
38.26 |
0.75 |
0.86 |
12 |
A2 |
1332 |
1279 |
0.00 |
12.73 |
0.75 |
0.86 |
13 |
A2 |
920 |
883 |
0.00 |
0.01 |
0.75 |
0.86 |
14 |
A2 |
225 |
216 |
0.00 |
0.00 |
0.75 |
0.86 |
15 |
B1 |
3110 |
2986 |
106.61 |
37.80 |
0.75 |
0.86 |
16 |
B1 |
3059 |
2937 |
7.00 |
144.83 |
0.75 |
0.86 |
17 |
B1 |
1538 |
1477 |
10.59 |
0.11 |
0.75 |
0.86 |
18 |
B1 |
1229 |
1180 |
0.23 |
1.00 |
0.75 |
0.86 |
19 |
B1 |
758 |
728 |
3.55 |
0.16 |
0.75 |
0.86 |
20 |
B1 |
275 |
264 |
0.00 |
0.01 |
0.75 |
0.86 |
21 |
B2 |
3108 |
2985 |
31.46 |
57.83 |
0.75 |
0.86 |
22 |
B2 |
3038 |
2917 |
35.92 |
1.66 |
0.75 |
0.86 |
23 |
B2 |
1528 |
1468 |
1.59 |
0.51 |
0.75 |
0.86 |
24 |
B2 |
1433 |
1377 |
3.04 |
5.46 |
0.75 |
0.86 |
25 |
B2 |
1387 |
1332 |
5.28 |
0.21 |
0.75 |
0.86 |
26 |
B2 |
1067 |
1025 |
0.43 |
6.11 |
0.75 |
0.86 |
27 |
B2 |
941 |
904 |
2.14 |
0.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 22852.3 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 21945.1 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.241 |
|
|
|
2 |
C |
-0.435 |
|
|
|
3 |
C |
-0.435 |
|
|
|
4 |
H |
0.133 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.141 |
|
|
|
7 |
H |
0.141 |
|
|
|
8 |
H |
0.141 |
|
|
|
9 |
H |
0.141 |
|
|
|
10 |
H |
0.141 |
|
|
|
11 |
H |
0.141 |
|
|
|
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 |
0.056 |
0.056 |
CHELPG |
0.000 |
0.000 |
0.021 |
0.021 |
AIM |
0.000 |
0.000 |
-0.014 |
0.014 |
ESP |
0.003 |
0.000 |
0.024 |
0.024 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.235 |
0.000 |
0.000 |
y |
0.000 |
-21.886 |
0.000 |
z |
0.000 |
0.000 |
-21.580 |
|
Traceless |
| x | y | z |
x |
0.498 |
0.000 |
0.000 |
y |
0.000 |
-0.478 |
0.000 |
z |
0.000 |
0.000 |
-0.020 |
|
Polar |
3z2-r2 | -0.040 |
x2-y2 | 0.651 |
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 |
4.708 |
0.000 |
0.000 |
y |
0.000 |
5.349 |
0.000 |
z |
0.000 |
0.000 |
4.816 |
<r2> (average value of r
2) Å
2
<r2> |
63.731 |
(<r2>)1/2 |
7.983 |