Vibrational Frequencies calculated at HF/6-31G
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' |
3370 |
3042 |
6.47 |
|
|
|
2 |
A' |
3312 |
2991 |
28.49 |
|
|
|
3 |
A' |
3279 |
2961 |
8.14 |
|
|
|
4 |
A' |
3195 |
2885 |
70.87 |
|
|
|
5 |
A' |
3186 |
2877 |
26.81 |
|
|
|
6 |
A' |
1911 |
1726 |
360.35 |
|
|
|
7 |
A' |
1859 |
1679 |
20.94 |
|
|
|
8 |
A' |
1642 |
1483 |
14.97 |
|
|
|
9 |
A' |
1588 |
1434 |
5.47 |
|
|
|
10 |
A' |
1557 |
1405 |
8.77 |
|
|
|
11 |
A' |
1468 |
1325 |
5.35 |
|
|
|
12 |
A' |
1434 |
1295 |
0.30 |
|
|
|
13 |
A' |
1286 |
1161 |
57.82 |
|
|
|
14 |
A' |
1183 |
1068 |
26.78 |
|
|
|
15 |
A' |
1041 |
940 |
18.18 |
|
|
|
16 |
A' |
588 |
531 |
18.93 |
|
|
|
17 |
A' |
506 |
457 |
2.30 |
|
|
|
18 |
A' |
230 |
208 |
10.15 |
|
|
|
19 |
A" |
3242 |
2927 |
22.07 |
|
|
|
20 |
A" |
1637 |
1478 |
12.69 |
|
|
|
21 |
A" |
1223 |
1105 |
0.55 |
|
|
|
22 |
A" |
1142 |
1031 |
0.48 |
|
|
|
23 |
A" |
1126 |
1017 |
64.10 |
|
|
|
24 |
A" |
906 |
818 |
0.43 |
|
|
|
25 |
A" |
310 |
280 |
13.36 |
|
|
|
26 |
A" |
205 |
186 |
0.93 |
|
|
|
27 |
A" |
141 |
127 |
4.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21282.5 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 19215.9 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.508 |
0.067 |
|
|
2 |
C |
-0.129 |
-0.058 |
|
|
3 |
C |
-0.247 |
-0.430 |
|
|
4 |
C |
0.307 |
0.721 |
|
|
5 |
O |
-0.536 |
-0.616 |
|
|
6 |
H |
0.161 |
-0.043 |
|
|
7 |
H |
0.217 |
0.208 |
|
|
8 |
H |
0.190 |
0.109 |
|
|
9 |
H |
0.182 |
0.014 |
|
|
10 |
H |
0.182 |
0.014 |
|
|
11 |
H |
0.182 |
0.014 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.806 |
-2.683 |
0.000 |
4.656 |
CHELPG |
3.787 |
-2.629 |
0.000 |
4.610 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.791 |
5.103 |
0.000 |
y |
5.103 |
-30.537 |
0.000 |
z |
0.000 |
0.000 |
-31.393 |
|
Traceless |
| x | y | z |
x |
-5.826 |
5.103 |
0.000 |
y |
5.103 |
3.555 |
0.000 |
z |
0.000 |
0.000 |
2.271 |
|
Polar |
3z2-r2 | 4.542 |
x2-y2 | -6.254 |
xy | 5.103 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.227 |
-2.388 |
0.000 |
y |
-2.388 |
6.978 |
0.000 |
z |
0.000 |
0.000 |
3.255 |
<r2> (average value of r
2) Å
2
<r2> |
160.749 |
(<r2>)1/2 |
12.679 |