Vibrational Frequencies calculated at HF/6-311G*
| 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 |
3276 |
2963 |
20.19 |
|
|
|
| 2 |
A |
3236 |
2926 |
58.91 |
|
|
|
| 3 |
A |
3170 |
2867 |
60.94 |
|
|
|
| 4 |
A |
1661 |
1502 |
0.48 |
|
|
|
| 5 |
A |
1639 |
1482 |
6.11 |
|
|
|
| 6 |
A |
1563 |
1414 |
0.11 |
|
|
|
| 7 |
A |
1466 |
1326 |
1.09 |
|
|
|
| 8 |
A |
1178 |
1065 |
0.50 |
|
|
|
| 9 |
A |
1150 |
1040 |
3.97 |
|
|
|
| 10 |
A |
1014 |
917 |
16.47 |
|
|
|
| 11 |
A |
728 |
658 |
2.93 |
|
|
|
| 12 |
A |
377 |
341 |
0.09 |
|
|
|
| 13 |
A |
3341 |
3021 |
0.00 |
|
|
|
| 14 |
A |
3212 |
2905 |
0.00 |
|
|
|
| 15 |
A |
1616 |
1462 |
0.00 |
|
|
|
| 16 |
A |
1296 |
1172 |
0.00 |
|
|
|
| 17 |
A |
1162 |
1051 |
0.00 |
|
|
|
| 18 |
A |
982 |
888 |
0.00 |
|
|
|
| 19 |
A |
356 |
322 |
0.00 |
|
|
|
| 20 |
A |
232 |
210 |
0.00 |
|
|
|
| 21 |
A |
3266 |
2954 |
41.40 |
|
|
|
| 22 |
A |
3219 |
2911 |
113.45 |
|
|
|
| 23 |
A |
1636 |
1480 |
5.69 |
|
|
|
| 24 |
A |
1601 |
1448 |
3.54 |
|
|
|
| 25 |
A |
1265 |
1144 |
4.80 |
|
|
|
| 26 |
A |
1191 |
1077 |
0.31 |
|
|
|
| 27 |
A |
923 |
835 |
11.98 |
|
|
|
| 28 |
A |
425 |
385 |
0.98 |
|
|
|
| 29 |
A |
263 |
238 |
0.00 |
|
|
|
| 30 |
A |
3357 |
3036 |
55.03 |
|
|
|
| 31 |
A |
3232 |
2923 |
34.44 |
|
|
|
| 32 |
A |
3163 |
2860 |
41.32 |
|
|
|
| 33 |
A |
1627 |
1472 |
4.35 |
|
|
|
| 34 |
A |
1554 |
1405 |
5.42 |
|
|
|
| 35 |
A |
1428 |
1292 |
1.02 |
|
|
|
| 36 |
A |
1057 |
956 |
0.30 |
|
|
|
| 37 |
A |
1020 |
922 |
0.25 |
|
|
|
| 38 |
A |
851 |
770 |
0.13 |
|
|
|
| 39 |
A |
386 |
349 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 32058.7 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 28993.9 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.038 |
0.298 |
|
0.508 |
| 2 |
C |
-0.438 |
-0.295 |
|
-0.374 |
| 3 |
C |
-0.438 |
-0.295 |
|
-0.365 |
| 4 |
C |
-0.604 |
-0.300 |
|
-0.646 |
| 5 |
C |
-0.603 |
-0.300 |
|
-0.646 |
| 6 |
H |
0.221 |
0.108 |
|
0.136 |
| 7 |
H |
0.221 |
0.108 |
|
0.136 |
| 8 |
H |
0.221 |
0.108 |
|
0.135 |
| 9 |
H |
0.221 |
0.108 |
|
0.135 |
| 10 |
H |
0.209 |
0.069 |
|
0.158 |
| 11 |
H |
0.209 |
0.070 |
|
0.158 |
| 12 |
H |
0.201 |
0.092 |
|
0.159 |
| 13 |
H |
0.209 |
0.070 |
|
0.159 |
| 14 |
H |
0.201 |
0.092 |
|
0.174 |
| 15 |
H |
0.209 |
0.070 |
|
0.174 |
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 |
0.121 |
0.121 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
-0.003 |
0.000 |
0.119 |
0.119 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.920 |
0.000 |
0.000 |
| y |
0.000 |
-32.768 |
0.000 |
| z |
0.000 |
0.000 |
-34.636 |
|
| Traceless |
| | x | y | z |
| x |
-0.218 |
0.000 |
0.000 |
| y |
0.000 |
1.510 |
0.000 |
| z |
0.000 |
0.000 |
-1.292 |
|
| Polar |
| 3z2-r2 | -2.585 |
| x2-y2 | -1.152 |
| 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 |
7.436 |
0.000 |
0.000 |
| y |
0.000 |
7.614 |
0.000 |
| z |
0.000 |
0.000 |
8.141 |
<r2> (average value of r
2) Å
2
| <r2> |
122.553 |
| (<r2>)1/2 |
11.070 |