Vibrational Frequencies calculated at HF/CEP-121G
| 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 |
3352 |
3059 |
38.30 |
|
|
|
| 2 |
A |
3317 |
3026 |
12.39 |
|
|
|
| 3 |
A |
3229 |
2947 |
143.78 |
|
|
|
| 4 |
A |
3220 |
2938 |
14.59 |
|
|
|
| 5 |
A |
3215 |
2934 |
68.59 |
|
|
|
| 6 |
A |
3195 |
2916 |
56.44 |
|
|
|
| 7 |
A |
3164 |
2887 |
37.51 |
|
|
|
| 8 |
A |
3143 |
2868 |
77.66 |
|
|
|
| 9 |
A |
3133 |
2858 |
48.42 |
|
|
|
| 10 |
A |
3122 |
2848 |
48.77 |
|
|
|
| 11 |
A |
1785 |
1629 |
2.59 |
|
|
|
| 12 |
A |
1647 |
1503 |
2.95 |
|
|
|
| 13 |
A |
1637 |
1493 |
5.27 |
|
|
|
| 14 |
A |
1634 |
1491 |
5.13 |
|
|
|
| 15 |
A |
1629 |
1486 |
1.82 |
|
|
|
| 16 |
A |
1549 |
1414 |
4.06 |
|
|
|
| 17 |
A |
1513 |
1381 |
7.54 |
|
|
|
| 18 |
A |
1466 |
1338 |
0.70 |
|
|
|
| 19 |
A |
1459 |
1331 |
0.25 |
|
|
|
| 20 |
A |
1436 |
1310 |
5.07 |
|
|
|
| 21 |
A |
1431 |
1306 |
0.19 |
|
|
|
| 22 |
A |
1342 |
1225 |
1.19 |
|
|
|
| 23 |
A |
1313 |
1198 |
0.50 |
|
|
|
| 24 |
A |
1243 |
1134 |
1.75 |
|
|
|
| 25 |
A |
1221 |
1114 |
4.94 |
|
|
|
| 26 |
A |
1211 |
1105 |
9.81 |
|
|
|
| 27 |
A |
1158 |
1056 |
1.95 |
|
|
|
| 28 |
A |
1094 |
998 |
0.21 |
|
|
|
| 29 |
A |
1081 |
987 |
1.37 |
|
|
|
| 30 |
A |
1059 |
966 |
1.76 |
|
|
|
| 31 |
A |
1015 |
927 |
1.54 |
|
|
|
| 32 |
A |
966 |
882 |
5.17 |
|
|
|
| 33 |
A |
918 |
837 |
2.56 |
|
|
|
| 34 |
A |
886 |
809 |
3.23 |
|
|
|
| 35 |
A |
825 |
753 |
55.56 |
|
|
|
| 36 |
A |
818 |
746 |
0.32 |
|
|
|
| 37 |
A |
642 |
586 |
6.47 |
|
|
|
| 38 |
A |
535 |
488 |
2.04 |
|
|
|
| 39 |
A |
365 |
333 |
0.07 |
|
|
|
| 40 |
A |
305 |
278 |
0.12 |
|
|
|
| 41 |
A |
248 |
226 |
0.03 |
|
|
|
| 42 |
A |
110 |
101 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 33813.5 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 30854.8 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 HF/CEP-121G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.179 |
|
|
|
| 2 |
C |
-0.155 |
|
|
|
| 3 |
H |
0.177 |
|
|
|
| 4 |
C |
-0.124 |
|
|
|
| 5 |
H |
0.140 |
|
|
|
| 6 |
H |
0.137 |
|
|
|
| 7 |
C |
-0.329 |
|
|
|
| 8 |
H |
0.132 |
|
|
|
| 9 |
H |
0.141 |
|
|
|
| 10 |
C |
-0.327 |
|
|
|
| 11 |
H |
0.133 |
|
|
|
| 12 |
C |
-0.031 |
|
|
|
| 13 |
H |
0.141 |
|
|
|
| 14 |
H |
0.144 |
|
|
|
| 15 |
H |
0.143 |
|
|
|
| 16 |
C |
-0.503 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.016 |
-0.220 |
0.141 |
0.262 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-38.079 |
-0.343 |
-0.773 |
| y |
-0.343 |
-38.363 |
-0.142 |
| z |
-0.773 |
-0.142 |
-39.981 |
|
| Traceless |
| | x | y | z |
| x |
1.093 |
-0.343 |
-0.773 |
| y |
-0.343 |
0.667 |
-0.142 |
| z |
-0.773 |
-0.142 |
-1.760 |
|
| Polar |
| 3z2-r2 | -3.521 |
| x2-y2 | 0.284 |
| xy | -0.343 |
| xz | -0.773 |
| yz | -0.142 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
11.359 |
-0.430 |
-0.563 |
| y |
-0.430 |
8.990 |
-0.032 |
| z |
-0.563 |
-0.032 |
7.422 |
<r2> (average value of r
2) Å
2
| <r2> |
138.522 |
| (<r2>)1/2 |
11.770 |