Vibrational Frequencies calculated at HF/CEP-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 |
3348 |
3006 |
103.93 |
|
|
|
| 2 |
A |
3320 |
2982 |
33.81 |
|
|
|
| 3 |
A |
3310 |
2972 |
56.84 |
|
|
|
| 4 |
A |
3292 |
2956 |
45.76 |
|
|
|
| 5 |
A |
3278 |
2944 |
74.64 |
|
|
|
| 6 |
A |
3269 |
2936 |
33.27 |
|
|
|
| 7 |
A |
3262 |
2929 |
58.73 |
|
|
|
| 8 |
A |
3224 |
2895 |
34.76 |
|
|
|
| 9 |
A |
3216 |
2888 |
68.48 |
|
|
|
| 10 |
A |
3209 |
2882 |
68.22 |
|
|
|
| 11 |
A |
1893 |
1700 |
3.17 |
|
|
|
| 12 |
A |
1636 |
1469 |
4.55 |
|
|
|
| 13 |
A |
1622 |
1457 |
4.16 |
|
|
|
| 14 |
A |
1622 |
1456 |
2.28 |
|
|
|
| 15 |
A |
1614 |
1450 |
4.99 |
|
|
|
| 16 |
A |
1612 |
1447 |
4.04 |
|
|
|
| 17 |
A |
1567 |
1408 |
1.07 |
|
|
|
| 18 |
A |
1545 |
1387 |
0.53 |
|
|
|
| 19 |
A |
1525 |
1370 |
2.76 |
|
|
|
| 20 |
A |
1449 |
1301 |
16.85 |
|
|
|
| 21 |
A |
1399 |
1256 |
0.08 |
|
|
|
| 22 |
A |
1369 |
1230 |
0.07 |
|
|
|
| 23 |
A |
1259 |
1131 |
0.22 |
|
|
|
| 24 |
A |
1183 |
1063 |
8.24 |
|
|
|
| 25 |
A |
1157 |
1039 |
3.77 |
|
|
|
| 26 |
A |
1126 |
1011 |
0.01 |
|
|
|
| 27 |
A |
1104 |
991 |
0.89 |
|
|
|
| 28 |
A |
1094 |
983 |
1.59 |
|
|
|
| 29 |
A |
994 |
893 |
7.16 |
|
|
|
| 30 |
A |
916 |
823 |
1.36 |
|
|
|
| 31 |
A |
840 |
754 |
8.80 |
|
|
|
| 32 |
A |
784 |
704 |
41.63 |
|
|
|
| 33 |
A |
586 |
526 |
5.30 |
|
|
|
| 34 |
A |
493 |
443 |
1.14 |
|
|
|
| 35 |
A |
319 |
286 |
0.04 |
|
|
|
| 36 |
A |
272 |
244 |
0.06 |
|
|
|
| 37 |
A |
232 |
209 |
0.02 |
|
|
|
| 38 |
A |
130 |
116 |
0.35 |
|
|
|
| 39 |
A |
50 |
45 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 32059.6 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 28789.5 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-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.393 |
|
|
|
| 2 |
H |
0.110 |
|
|
|
| 3 |
H |
0.132 |
|
|
|
| 4 |
H |
0.102 |
|
|
|
| 5 |
C |
0.002 |
|
|
|
| 6 |
H |
0.112 |
|
|
|
| 7 |
H |
0.069 |
|
|
|
| 8 |
C |
-0.294 |
|
|
|
| 9 |
H |
0.107 |
|
|
|
| 10 |
H |
0.127 |
|
|
|
| 11 |
H |
0.109 |
|
|
|
| 12 |
C |
-0.278 |
|
|
|
| 13 |
H |
0.214 |
|
|
|
| 14 |
C |
-0.339 |
|
|
|
| 15 |
H |
0.219 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.001 |
-0.231 |
0.026 |
0.233 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.022 |
0.373 |
1.107 |
| y |
0.373 |
-32.491 |
-0.454 |
| z |
1.107 |
-0.454 |
-34.720 |
|
| Traceless |
| | x | y | z |
| x |
1.583 |
0.373 |
1.107 |
| y |
0.373 |
0.881 |
-0.454 |
| z |
1.107 |
-0.454 |
-2.464 |
|
| Polar |
| 3z2-r2 | -4.928 |
| x2-y2 | 0.468 |
| xy | 0.373 |
| xz | 1.107 |
| yz | -0.454 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
10.529 |
0.392 |
0.594 |
| y |
0.392 |
6.828 |
-0.062 |
| z |
0.594 |
-0.062 |
5.960 |
<r2> (average value of r
2) Å
2
| <r2> |
138.657 |
| (<r2>)1/2 |
11.775 |