Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3356 |
3049 |
21.94 |
|
|
|
2 |
A |
3257 |
2959 |
18.19 |
|
|
|
3 |
A |
3213 |
2919 |
50.35 |
|
|
|
4 |
A |
3209 |
2916 |
62.62 |
|
|
|
5 |
A |
3157 |
2869 |
18.38 |
|
|
|
6 |
A |
3152 |
2864 |
35.93 |
|
|
|
7 |
A |
3093 |
2810 |
42.37 |
|
|
|
8 |
A |
1620 |
1472 |
3.65 |
|
|
|
9 |
A |
1613 |
1466 |
5.84 |
|
|
|
10 |
A |
1599 |
1453 |
0.79 |
|
|
|
11 |
A |
1578 |
1433 |
0.97 |
|
|
|
12 |
A |
1535 |
1395 |
1.64 |
|
|
|
13 |
A |
1480 |
1345 |
3.10 |
|
|
|
14 |
A |
1382 |
1256 |
0.18 |
|
|
|
15 |
A |
1266 |
1150 |
0.54 |
|
|
|
16 |
A |
1144 |
1039 |
1.25 |
|
|
|
17 |
A |
1134 |
1030 |
0.40 |
|
|
|
18 |
A |
983 |
893 |
0.70 |
|
|
|
19 |
A |
930 |
845 |
0.03 |
|
|
|
20 |
A |
816 |
741 |
0.54 |
|
|
|
21 |
A |
485 |
441 |
42.14 |
|
|
|
22 |
A |
391 |
356 |
4.31 |
|
|
|
23 |
A |
269 |
245 |
0.11 |
|
|
|
24 |
A |
148 |
134 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20404.2 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 18539.3 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.438 |
|
|
|
2 |
C |
-0.049 |
|
|
|
3 |
C |
-0.399 |
|
|
|
4 |
H |
0.116 |
|
|
|
5 |
H |
0.136 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
H |
0.117 |
|
|
|
8 |
H |
0.113 |
|
|
|
9 |
H |
0.132 |
|
|
|
10 |
H |
0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.119 |
0.208 |
0.170 |
0.294 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.299 |
0.108 |
0.013 |
y |
0.108 |
-20.866 |
-0.543 |
z |
0.013 |
-0.543 |
-21.627 |
|
Traceless |
| x | y | z |
x |
-0.052 |
0.108 |
0.013 |
y |
0.108 |
0.597 |
-0.543 |
z |
0.013 |
-0.543 |
-0.545 |
|
Polar |
3z2-r2 | -1.089 |
x2-y2 | -0.433 |
xy | 0.108 |
xz | 0.013 |
yz | -0.543 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.975 |
-0.041 |
-0.045 |
y |
-0.041 |
5.320 |
0.003 |
z |
-0.045 |
0.003 |
4.940 |
<r2> (average value of r
2) Å
2
<r2> |
59.289 |
(<r2>)1/2 |
7.700 |