Vibrational Frequencies calculated at ROHF/6-311G*
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' |
3261 |
2790 |
50.49 |
|
|
|
2 |
A' |
3226 |
2760 |
23.24 |
|
|
|
3 |
A' |
3195 |
2734 |
23.69 |
|
|
|
4 |
A' |
1663 |
1423 |
4.12 |
|
|
|
5 |
A' |
1633 |
1397 |
2.34 |
|
|
|
6 |
A' |
1572 |
1345 |
26.86 |
|
|
|
7 |
A' |
1528 |
1307 |
4.16 |
|
|
|
8 |
A' |
1299 |
1111 |
88.93 |
|
|
|
9 |
A' |
1263 |
1081 |
22.35 |
|
|
|
10 |
A' |
1125 |
962 |
19.44 |
|
|
|
11 |
A' |
961 |
823 |
7.34 |
|
|
|
12 |
A' |
554 |
474 |
7.90 |
|
|
|
13 |
A' |
338 |
289 |
1.29 |
|
|
|
14 |
A" |
3284 |
2809 |
83.59 |
|
|
|
15 |
A" |
3256 |
2786 |
0.57 |
|
|
|
16 |
A" |
1618 |
1384 |
5.61 |
|
|
|
17 |
A" |
1415 |
1211 |
1.37 |
|
|
|
18 |
A" |
1289 |
1103 |
6.05 |
|
|
|
19 |
A" |
877 |
750 |
0.13 |
|
|
|
20 |
A" |
258 |
221 |
0.73 |
|
|
|
21 |
A" |
108 |
92 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16860.4 cm
-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 14425.8 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.652 |
|
|
|
2 |
C |
-0.120 |
|
|
|
3 |
O |
-0.245 |
|
|
|
4 |
O |
-0.071 |
|
|
|
5 |
H |
0.217 |
|
|
|
6 |
H |
0.227 |
|
|
|
7 |
H |
0.227 |
|
|
|
8 |
H |
0.210 |
|
|
|
9 |
H |
0.210 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.086 |
2.299 |
0.000 |
2.543 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.538 |
-0.757 |
0.000 |
y |
-0.757 |
-25.260 |
0.000 |
z |
0.000 |
0.000 |
-23.215 |
|
Traceless |
| x | y | z |
x |
-1.300 |
-0.757 |
0.000 |
y |
-0.757 |
-0.884 |
0.000 |
z |
0.000 |
0.000 |
2.184 |
|
Polar |
3z2-r2 | 4.368 |
x2-y2 | -0.278 |
xy | -0.757 |
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> |
87.482 |
(<r2>)1/2 |
9.353 |