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' |
3288 |
2928 |
37.47 |
|
|
|
2 |
A' |
3249 |
2893 |
21.44 |
|
|
|
3 |
A' |
3219 |
2866 |
19.02 |
|
|
|
4 |
A' |
1672 |
1489 |
2.61 |
|
|
|
5 |
A' |
1644 |
1463 |
2.01 |
|
|
|
6 |
A' |
1580 |
1407 |
22.91 |
|
|
|
7 |
A' |
1536 |
1368 |
9.72 |
|
|
|
8 |
A' |
1282 |
1142 |
87.65 |
|
|
|
9 |
A' |
1265 |
1126 |
17.92 |
|
|
|
10 |
A' |
1127 |
1003 |
17.00 |
|
|
|
11 |
A' |
963 |
857 |
7.23 |
|
|
|
12 |
A' |
551 |
490 |
7.46 |
|
|
|
13 |
A' |
337 |
300 |
1.05 |
|
|
|
14 |
A" |
3310 |
2947 |
68.89 |
|
|
|
15 |
A" |
3285 |
2925 |
0.01 |
|
|
|
16 |
A" |
1629 |
1450 |
4.20 |
|
|
|
17 |
A" |
1410 |
1255 |
0.67 |
|
|
|
18 |
A" |
1291 |
1149 |
5.97 |
|
|
|
19 |
A" |
881 |
784 |
0.12 |
|
|
|
20 |
A" |
259 |
230 |
0.71 |
|
|
|
21 |
A" |
103 |
92 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16938.9 cm
-1
Scaled (by 0.8904) Zero Point Vibrational Energy (zpe) 15082.4 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 |
C |
-0.516 |
|
|
|
2 |
C |
0.005 |
|
|
|
3 |
O |
-0.314 |
|
|
|
4 |
O |
-0.076 |
|
|
|
5 |
H |
0.175 |
|
|
|
6 |
H |
0.186 |
|
|
|
7 |
H |
0.186 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.095 |
2.300 |
0.000 |
2.547 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.220 |
-0.728 |
0.000 |
y |
-0.728 |
-25.130 |
0.000 |
z |
0.000 |
0.000 |
-23.227 |
|
Traceless |
| x | y | z |
x |
-1.042 |
-0.728 |
0.000 |
y |
-0.728 |
-0.906 |
0.000 |
z |
0.000 |
0.000 |
1.948 |
|
Polar |
3z2-r2 | 3.896 |
x2-y2 | -0.090 |
xy | -0.728 |
xz | 0.000 |
yz | 0.000 |
|
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> |
87.624 |
(<r2>)1/2 |
9.361 |