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 |
3274 |
3208 |
9.46 |
|
|
|
2 |
A |
3126 |
3062 |
8.91 |
|
|
|
3 |
A |
3098 |
3035 |
11.45 |
|
|
|
4 |
A |
3022 |
2960 |
45.58 |
|
|
|
5 |
A |
2949 |
2889 |
50.21 |
|
|
|
6 |
A |
1475 |
1446 |
19.22 |
|
|
|
7 |
A |
1458 |
1429 |
17.29 |
|
|
|
8 |
A |
1456 |
1426 |
6.44 |
|
|
|
9 |
A |
1417 |
1389 |
0.96 |
|
|
|
10 |
A |
1278 |
1252 |
92.68 |
|
|
|
11 |
A |
1199 |
1175 |
3.82 |
|
|
|
12 |
A |
1125 |
1103 |
0.14 |
|
|
|
13 |
A |
1095 |
1073 |
4.69 |
|
|
|
14 |
A |
943 |
923 |
24.37 |
|
|
|
15 |
A |
412 |
404 |
7.53 |
|
|
|
16 |
A |
398 |
390 |
87.83 |
|
|
|
17 |
A |
266 |
261 |
4.16 |
|
|
|
18 |
A |
150 |
147 |
6.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14070.0 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 13784.4 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 |
-0.399 |
|
|
|
2 |
C |
-0.292 |
|
|
|
3 |
C |
-0.168 |
|
|
|
4 |
H |
0.201 |
|
|
|
5 |
H |
0.182 |
|
|
|
6 |
H |
0.173 |
|
|
|
7 |
H |
0.164 |
|
|
|
8 |
H |
0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.038 |
1.279 |
-0.217 |
1.662 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.241 |
-0.169 |
-0.357 |
y |
-0.169 |
-19.753 |
-0.270 |
z |
-0.357 |
-0.270 |
-20.483 |
|
Traceless |
| x | y | z |
x |
3.877 |
-0.169 |
-0.357 |
y |
-0.169 |
-1.391 |
-0.270 |
z |
-0.357 |
-0.270 |
-2.486 |
|
Polar |
3z2-r2 | -4.972 |
x2-y2 | 3.512 |
xy | -0.169 |
xz | -0.357 |
yz | -0.270 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.067 |
0.124 |
0.011 |
y |
0.124 |
3.525 |
-0.082 |
z |
0.011 |
-0.082 |
2.682 |
<r2> (average value of r
2) Å
2
<r2> |
49.412 |
(<r2>)1/2 |
7.029 |