Vibrational Frequencies calculated at LSDA/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' |
3093 |
3038 |
10.41 |
|
|
|
2 |
A' |
3065 |
3010 |
17.19 |
|
|
|
3 |
A' |
3004 |
2950 |
6.98 |
|
|
|
4 |
A' |
2890 |
2838 |
68.01 |
|
|
|
5 |
A' |
2876 |
2824 |
30.16 |
|
|
|
6 |
A' |
1535 |
1508 |
3.95 |
|
|
|
7 |
A' |
1513 |
1486 |
4.75 |
|
|
|
8 |
A' |
1503 |
1476 |
18.31 |
|
|
|
9 |
A' |
1450 |
1424 |
2.02 |
|
|
|
10 |
A' |
1394 |
1369 |
29.97 |
|
|
|
11 |
A' |
1370 |
1345 |
12.81 |
|
|
|
12 |
A' |
1184 |
1163 |
46.05 |
|
|
|
13 |
A' |
1137 |
1117 |
90.56 |
|
|
|
14 |
A' |
1098 |
1078 |
4.36 |
|
|
|
15 |
A' |
1025 |
1006 |
13.12 |
|
|
|
16 |
A' |
852 |
837 |
6.82 |
|
|
|
17 |
A' |
456 |
447 |
1.34 |
|
|
|
18 |
A' |
272 |
267 |
4.44 |
|
|
|
19 |
A" |
3090 |
3034 |
12.18 |
|
|
|
20 |
A" |
2924 |
2872 |
50.40 |
|
|
|
21 |
A" |
2900 |
2848 |
79.86 |
|
|
|
22 |
A" |
1481 |
1455 |
11.99 |
|
|
|
23 |
A" |
1475 |
1449 |
12.07 |
|
|
|
24 |
A" |
1272 |
1249 |
0.01 |
|
|
|
25 |
A" |
1172 |
1151 |
8.15 |
|
|
|
26 |
A" |
1126 |
1106 |
1.13 |
|
|
|
27 |
A" |
841 |
826 |
3.36 |
|
|
|
28 |
A" |
272 |
267 |
2.61 |
|
|
|
29 |
A" |
215 |
211 |
0.09 |
|
|
|
30 |
A" |
123 |
120 |
4.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23303.8 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 22884.3 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 LSDA/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.407 |
|
|
|
2 |
O |
-0.424 |
|
|
|
3 |
C |
-0.190 |
|
|
|
4 |
C |
-0.650 |
|
|
|
5 |
H |
0.230 |
|
|
|
6 |
H |
0.193 |
|
|
|
7 |
H |
0.193 |
|
|
|
8 |
H |
0.192 |
|
|
|
9 |
H |
0.192 |
|
|
|
10 |
H |
0.211 |
|
|
|
11 |
H |
0.232 |
|
|
|
12 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.012 |
-0.708 |
0.000 |
1.235 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.042 |
1.972 |
0.000 |
y |
1.972 |
-25.250 |
0.000 |
z |
0.000 |
0.000 |
-26.613 |
|
Traceless |
| x | y | z |
x |
0.889 |
1.972 |
0.000 |
y |
1.972 |
0.578 |
0.000 |
z |
0.000 |
0.000 |
-1.467 |
|
Polar |
3z2-r2 | -2.934 |
x2-y2 | 0.207 |
xy | 1.972 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.630 |
0.803 |
0.000 |
y |
0.803 |
5.769 |
0.000 |
z |
0.000 |
0.000 |
4.831 |
<r2> (average value of r
2) Å
2
<r2> |
103.248 |
(<r2>)1/2 |
10.161 |