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 |
3212 |
3152 |
10.64 |
|
|
|
2 |
A |
3093 |
3035 |
10.64 |
|
|
|
3 |
A |
3051 |
2994 |
16.14 |
|
|
|
4 |
A |
2994 |
2938 |
42.49 |
|
|
|
5 |
A |
2930 |
2875 |
53.93 |
|
|
|
6 |
A |
1458 |
1431 |
23.93 |
|
|
|
7 |
A |
1442 |
1415 |
8.81 |
|
|
|
8 |
A |
1422 |
1395 |
11.24 |
|
|
|
9 |
A |
1400 |
1373 |
0.44 |
|
|
|
10 |
A |
1332 |
1307 |
97.19 |
|
|
|
11 |
A |
1214 |
1191 |
13.73 |
|
|
|
12 |
A |
1130 |
1109 |
0.33 |
|
|
|
13 |
A |
1109 |
1088 |
4.42 |
|
|
|
14 |
A |
1009 |
991 |
27.99 |
|
|
|
15 |
A |
542 |
532 |
53.85 |
|
|
|
16 |
A |
427 |
419 |
4.25 |
|
|
|
17 |
A |
310 |
304 |
5.51 |
|
|
|
18 |
A |
174 |
171 |
1.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14123.6 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13859.5 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.316 |
|
|
|
2 |
C |
-0.218 |
|
|
|
3 |
C |
-0.147 |
|
|
|
4 |
H |
0.159 |
|
|
|
5 |
H |
0.148 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.129 |
|
|
|
8 |
H |
0.108 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.926 |
0.880 |
-0.308 |
1.313 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.737 |
-0.201 |
-0.500 |
y |
-0.201 |
-19.437 |
-0.306 |
z |
-0.500 |
-0.306 |
-20.259 |
|
Traceless |
| x | y | z |
x |
3.111 |
-0.201 |
-0.500 |
y |
-0.201 |
-0.939 |
-0.306 |
z |
-0.500 |
-0.306 |
-2.172 |
|
Polar |
3z2-r2 | -4.345 |
x2-y2 | 2.700 |
xy | -0.201 |
xz | -0.500 |
yz | -0.306 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.143 |
0.076 |
-0.002 |
y |
0.076 |
3.654 |
-0.111 |
z |
-0.002 |
-0.111 |
2.918 |
<r2> (average value of r
2) Å
2
<r2> |
48.000 |
(<r2>)1/2 |
6.928 |