Vibrational Frequencies calculated at LSDA/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 |
3643 |
3575 |
6.43 |
|
|
|
2 |
A |
3082 |
3025 |
29.55 |
|
|
|
3 |
A |
3066 |
3008 |
16.53 |
|
|
|
4 |
A |
3020 |
2964 |
23.67 |
|
|
|
5 |
A |
3009 |
2953 |
23.47 |
|
|
|
6 |
A |
2984 |
2928 |
14.40 |
|
|
|
7 |
A |
1472 |
1445 |
13.67 |
|
|
|
8 |
A |
1446 |
1419 |
10.63 |
|
|
|
9 |
A |
1392 |
1366 |
77.96 |
|
|
|
10 |
A |
1321 |
1296 |
2.58 |
|
|
|
11 |
A |
1234 |
1211 |
43.81 |
|
|
|
12 |
A |
1189 |
1166 |
12.02 |
|
|
|
13 |
A |
1165 |
1144 |
80.26 |
|
|
|
14 |
A |
1056 |
1036 |
61.28 |
|
|
|
15 |
A |
1001 |
982 |
5.77 |
|
|
|
16 |
A |
903 |
886 |
1.64 |
|
|
|
17 |
A |
749 |
735 |
2.64 |
|
|
|
18 |
A |
596 |
585 |
2.68 |
|
|
|
19 |
A |
454 |
445 |
5.68 |
|
|
|
20 |
A |
198 |
194 |
2.39 |
|
|
|
21 |
A |
3066 |
3008 |
33.62 |
|
|
|
22 |
A |
2981 |
2925 |
22.64 |
|
|
|
23 |
A |
1426 |
1400 |
3.76 |
|
|
|
24 |
A |
1253 |
1230 |
0.10 |
|
|
|
25 |
A |
1208 |
1186 |
1.01 |
|
|
|
26 |
A |
1205 |
1183 |
0.24 |
|
|
|
27 |
A |
1151 |
1129 |
0.01 |
|
|
|
28 |
A |
1034 |
1015 |
10.36 |
|
|
|
29 |
A |
938 |
921 |
2.04 |
|
|
|
30 |
A |
914 |
897 |
4.06 |
|
|
|
31 |
A |
771 |
756 |
1.78 |
|
|
|
32 |
A |
409 |
402 |
59.21 |
|
|
|
33 |
A |
299 |
293 |
60.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24817.1 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 24353.0 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.070 |
|
|
|
2 |
C |
-0.352 |
|
|
|
3 |
C |
-0.352 |
|
|
|
4 |
C |
-0.338 |
|
|
|
5 |
O |
-0.569 |
|
|
|
6 |
H |
0.164 |
|
|
|
7 |
H |
0.172 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
H |
0.172 |
|
|
|
10 |
H |
0.151 |
|
|
|
11 |
H |
0.173 |
|
|
|
12 |
H |
0.170 |
|
|
|
13 |
H |
0.390 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.429 |
-1.492 |
0.000 |
1.552 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.308 |
0.973 |
0.000 |
y |
0.973 |
-35.996 |
0.000 |
z |
0.000 |
0.000 |
-31.851 |
|
Traceless |
| x | y | z |
x |
6.616 |
0.973 |
0.000 |
y |
0.973 |
-6.416 |
0.000 |
z |
0.000 |
0.000 |
-0.199 |
|
Polar |
3z2-r2 | -0.399 |
x2-y2 | 8.688 |
xy | 0.973 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.846 |
-0.317 |
0.000 |
y |
-0.317 |
6.640 |
0.000 |
z |
0.000 |
0.000 |
6.511 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |