Vibrational Frequencies calculated at ROHF/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 |
3452 |
3091 |
25.09 |
|
|
|
2 |
A |
3336 |
2987 |
26.82 |
|
|
|
3 |
A |
3289 |
2945 |
26.45 |
|
|
|
4 |
A |
3264 |
2922 |
62.80 |
|
|
|
5 |
A |
3194 |
2860 |
44.15 |
|
|
|
6 |
A |
1665 |
1491 |
9.14 |
|
|
|
7 |
A |
1656 |
1483 |
7.71 |
|
|
|
8 |
A |
1637 |
1465 |
1.40 |
|
|
|
9 |
A |
1589 |
1423 |
11.49 |
|
|
|
10 |
A |
1356 |
1214 |
73.90 |
|
|
|
11 |
A |
1332 |
1193 |
136.83 |
|
|
|
12 |
A |
1273 |
1140 |
3.41 |
|
|
|
13 |
A |
1200 |
1074 |
28.30 |
|
|
|
14 |
A |
992 |
888 |
29.72 |
|
|
|
15 |
A |
706 |
632 |
29.11 |
|
|
|
16 |
A |
425 |
381 |
7.15 |
|
|
|
17 |
A |
255 |
228 |
15.71 |
|
|
|
18 |
A |
167 |
149 |
3.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15394.2 cm
-1
Scaled (by 0.8953) Zero Point Vibrational Energy (zpe) 13782.4 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 ROHF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.685 |
|
|
|
2 |
C |
-0.114 |
|
|
|
3 |
C |
0.015 |
|
|
|
4 |
H |
0.185 |
|
|
|
5 |
H |
0.158 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.163 |
|
|
|
8 |
H |
0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.621 |
1.745 |
-0.115 |
1.856 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.472 |
-0.037 |
-0.373 |
y |
-0.037 |
-20.256 |
-0.444 |
z |
-0.373 |
-0.444 |
-20.296 |
|
Traceless |
| x | y | z |
x |
4.805 |
-0.037 |
-0.373 |
y |
-0.037 |
-2.372 |
-0.444 |
z |
-0.373 |
-0.444 |
-2.433 |
|
Polar |
3z2-r2 | -4.865 |
x2-y2 | 4.784 |
xy | -0.037 |
xz | -0.373 |
yz | -0.444 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
49.648 |
(<r2>)1/2 |
7.046 |