Vibrational Frequencies calculated at HF/3-21G*
| 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 |
3315 |
2992 |
9.77 |
|
|
|
| 2 |
A |
3250 |
2934 |
37.13 |
|
|
|
| 3 |
A |
3188 |
2877 |
37.14 |
|
|
|
| 4 |
A |
1676 |
1513 |
4.36 |
|
|
|
| 5 |
A |
1650 |
1490 |
3.11 |
|
|
|
| 6 |
A |
1586 |
1432 |
0.45 |
|
|
|
| 7 |
A |
1445 |
1304 |
1.04 |
|
|
|
| 8 |
A |
1192 |
1076 |
15.22 |
|
|
|
| 9 |
A |
1157 |
1044 |
0.28 |
|
|
|
| 10 |
A |
983 |
887 |
18.54 |
|
|
|
| 11 |
A |
703 |
635 |
3.11 |
|
|
|
| 12 |
A |
378 |
341 |
0.00 |
|
|
|
| 13 |
A |
3385 |
3055 |
0.00 |
|
|
|
| 14 |
A |
3233 |
2918 |
0.00 |
|
|
|
| 15 |
A |
1655 |
1494 |
0.00 |
|
|
|
| 16 |
A |
1294 |
1168 |
0.00 |
|
|
|
| 17 |
A |
1183 |
1067 |
0.00 |
|
|
|
| 18 |
A |
1003 |
905 |
0.00 |
|
|
|
| 19 |
A |
363 |
328 |
0.00 |
|
|
|
| 20 |
A |
228 |
206 |
0.00 |
|
|
|
| 21 |
A |
3307 |
2985 |
20.40 |
|
|
|
| 22 |
A |
3238 |
2923 |
65.08 |
|
|
|
| 23 |
A |
1674 |
1511 |
6.45 |
|
|
|
| 24 |
A |
1621 |
1463 |
4.81 |
|
|
|
| 25 |
A |
1296 |
1169 |
11.93 |
|
|
|
| 26 |
A |
1234 |
1114 |
0.12 |
|
|
|
| 27 |
A |
901 |
813 |
10.27 |
|
|
|
| 28 |
A |
421 |
380 |
2.42 |
|
|
|
| 29 |
A |
253 |
229 |
0.02 |
|
|
|
| 30 |
A |
3401 |
3070 |
21.10 |
|
|
|
| 31 |
A |
3248 |
2931 |
20.69 |
|
|
|
| 32 |
A |
3182 |
2872 |
29.74 |
|
|
|
| 33 |
A |
1663 |
1501 |
6.10 |
|
|
|
| 34 |
A |
1572 |
1419 |
10.16 |
|
|
|
| 35 |
A |
1427 |
1288 |
2.11 |
|
|
|
| 36 |
A |
1091 |
984 |
0.57 |
|
|
|
| 37 |
A |
1010 |
912 |
1.00 |
|
|
|
| 38 |
A |
863 |
779 |
0.04 |
|
|
|
| 39 |
A |
383 |
345 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 32325.1 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 29176.6 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/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.209 |
0.239 |
|
|
| 2 |
C |
-0.395 |
-0.319 |
|
|
| 3 |
C |
-0.395 |
-0.318 |
|
|
| 4 |
C |
-0.539 |
-0.342 |
|
|
| 5 |
C |
-0.539 |
-0.343 |
|
|
| 6 |
H |
0.220 |
0.125 |
|
|
| 7 |
H |
0.220 |
0.126 |
|
|
| 8 |
H |
0.220 |
0.125 |
|
|
| 9 |
H |
0.220 |
0.125 |
|
|
| 10 |
H |
0.201 |
0.090 |
|
|
| 11 |
H |
0.201 |
0.090 |
|
|
| 12 |
H |
0.201 |
0.090 |
|
|
| 13 |
H |
0.196 |
0.112 |
|
|
| 14 |
H |
0.196 |
0.112 |
|
|
| 15 |
H |
0.201 |
0.090 |
|
|
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 |
0.142 |
0.142 |
| CHELPG |
0.145 |
0.000 |
0.000 |
0.145 |
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-34.078 |
0.000 |
0.000 |
| y |
0.000 |
-32.514 |
0.000 |
| z |
0.000 |
0.000 |
-34.559 |
|
| Traceless |
| | x | y | z |
| x |
-0.542 |
0.000 |
0.000 |
| y |
0.000 |
1.805 |
0.000 |
| z |
0.000 |
0.000 |
-1.263 |
|
| Polar |
| 3z2-r2 | -2.526 |
| x2-y2 | -1.564 |
| 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 |
6.739 |
0.000 |
0.000 |
| y |
0.000 |
6.824 |
0.000 |
| z |
0.000 |
0.000 |
7.205 |
<r2> (average value of r
2) Å
2
| <r2> |
122.844 |
| (<r2>)1/2 |
11.084 |