Vibrational Frequencies calculated at HF/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 |
3314 |
2992 |
68.79 |
|
|
|
| 2 |
A |
3286 |
2966 |
20.57 |
|
|
|
| 3 |
A |
3281 |
2962 |
24.63 |
|
|
|
| 4 |
A |
3255 |
2938 |
56.92 |
|
|
|
| 5 |
A |
3249 |
2932 |
49.73 |
|
|
|
| 6 |
A |
3233 |
2918 |
7.03 |
|
|
|
| 7 |
A |
3222 |
2908 |
38.56 |
|
|
|
| 8 |
A |
3180 |
2870 |
22.78 |
|
|
|
| 9 |
A |
3177 |
2867 |
53.43 |
|
|
|
| 10 |
A |
3172 |
2863 |
44.71 |
|
|
|
| 11 |
A |
1900 |
1715 |
1.53 |
|
|
|
| 12 |
A |
1636 |
1477 |
4.61 |
|
|
|
| 13 |
A |
1626 |
1467 |
4.78 |
|
|
|
| 14 |
A |
1624 |
1466 |
1.76 |
|
|
|
| 15 |
A |
1614 |
1457 |
3.37 |
|
|
|
| 16 |
A |
1612 |
1455 |
2.59 |
|
|
|
| 17 |
A |
1573 |
1420 |
3.15 |
|
|
|
| 18 |
A |
1546 |
1395 |
1.02 |
|
|
|
| 19 |
A |
1538 |
1388 |
2.12 |
|
|
|
| 20 |
A |
1463 |
1321 |
11.64 |
|
|
|
| 21 |
A |
1411 |
1273 |
0.05 |
|
|
|
| 22 |
A |
1388 |
1253 |
0.07 |
|
|
|
| 23 |
A |
1270 |
1147 |
0.17 |
|
|
|
| 24 |
A |
1192 |
1076 |
4.60 |
|
|
|
| 25 |
A |
1174 |
1059 |
2.95 |
|
|
|
| 26 |
A |
1137 |
1027 |
0.03 |
|
|
|
| 27 |
A |
1123 |
1014 |
0.59 |
|
|
|
| 28 |
A |
1094 |
987 |
2.12 |
|
|
|
| 29 |
A |
998 |
901 |
7.15 |
|
|
|
| 30 |
A |
920 |
830 |
1.34 |
|
|
|
| 31 |
A |
856 |
773 |
5.64 |
|
|
|
| 32 |
A |
790 |
713 |
27.70 |
|
|
|
| 33 |
A |
607 |
548 |
5.21 |
|
|
|
| 34 |
A |
511 |
462 |
1.05 |
|
|
|
| 35 |
A |
324 |
293 |
0.03 |
|
|
|
| 36 |
A |
282 |
254 |
0.02 |
|
|
|
| 37 |
A |
235 |
212 |
0.01 |
|
|
|
| 38 |
A |
133 |
120 |
0.23 |
|
|
|
| 39 |
A |
57 |
51 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 32001.7 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 28884.7 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/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.330 |
-0.211 |
|
|
| 2 |
H |
0.110 |
0.049 |
|
|
| 3 |
H |
0.111 |
0.025 |
|
|
| 4 |
H |
0.118 |
0.041 |
|
|
| 5 |
C |
-0.244 |
0.424 |
|
|
| 6 |
H |
0.116 |
-0.060 |
|
|
| 7 |
H |
0.120 |
-0.080 |
|
|
| 8 |
C |
-0.358 |
0.056 |
|
|
| 9 |
H |
0.122 |
0.005 |
|
|
| 10 |
H |
0.119 |
0.014 |
|
|
| 11 |
H |
0.123 |
-0.000 |
|
|
| 12 |
C |
-0.119 |
-0.354 |
|
|
| 13 |
H |
0.120 |
0.125 |
|
|
| 14 |
C |
-0.130 |
-0.132 |
|
|
| 15 |
H |
0.121 |
0.097 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.018 |
-0.171 |
0.034 |
0.175 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.300 |
0.286 |
0.849 |
| y |
0.286 |
-32.670 |
-0.384 |
| z |
0.849 |
-0.384 |
-34.606 |
|
| Traceless |
| | x | y | z |
| x |
1.338 |
0.286 |
0.849 |
| y |
0.286 |
0.783 |
-0.384 |
| z |
0.849 |
-0.384 |
-2.121 |
|
| Polar |
| 3z2-r2 | -4.242 |
| x2-y2 | 0.370 |
| xy | 0.286 |
| xz | 0.849 |
| yz | -0.384 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
10.473 |
0.361 |
0.697 |
| y |
0.361 |
7.063 |
-0.142 |
| z |
0.697 |
-0.142 |
5.942 |
<r2> (average value of r
2) Å
2
| <r2> |
165.117 |
| (<r2>)1/2 |
12.850 |