Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVTZ
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' |
3047 |
3026 |
24.55 |
|
|
|
2 |
A' |
2968 |
2948 |
58.36 |
|
|
|
3 |
A' |
1456 |
1446 |
0.22 |
|
|
|
4 |
A' |
1282 |
1273 |
0.03 |
|
|
|
5 |
A' |
1196 |
1188 |
1.28 |
|
|
|
6 |
A' |
950 |
944 |
29.70 |
|
|
|
7 |
A' |
913 |
907 |
5.68 |
|
|
|
8 |
A' |
863 |
857 |
0.78 |
|
|
|
9 |
A' |
834 |
828 |
0.58 |
|
|
|
10 |
A' |
676 |
671 |
0.95 |
|
|
|
11 |
A' |
408 |
405 |
4.03 |
|
|
|
12 |
A" |
3030 |
3009 |
0.88 |
|
|
|
13 |
A" |
2957 |
2937 |
24.36 |
|
|
|
14 |
A" |
1444 |
1434 |
0.81 |
|
|
|
15 |
A" |
1295 |
1286 |
2.61 |
|
|
|
16 |
A" |
1176 |
1168 |
0.01 |
|
|
|
17 |
A" |
1113 |
1105 |
0.10 |
|
|
|
18 |
A" |
988 |
982 |
0.64 |
|
|
|
19 |
A" |
715 |
710 |
18.56 |
|
|
|
20 |
A" |
561 |
557 |
47.43 |
|
|
|
21 |
A" |
120 |
119 |
5.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13996.6 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 13900.0 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.058 |
|
|
|
2 |
O |
-0.134 |
|
|
|
3 |
O |
-0.134 |
|
|
|
4 |
C |
0.015 |
|
|
|
5 |
C |
0.015 |
|
|
|
6 |
H |
0.082 |
|
|
|
7 |
H |
0.082 |
|
|
|
8 |
H |
0.066 |
|
|
|
9 |
H |
0.066 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.338 |
3.159 |
0.000 |
3.177 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.267 |
0.729 |
0.000 |
y |
0.729 |
-27.987 |
0.000 |
z |
0.000 |
0.000 |
-29.660 |
|
Traceless |
| x | y | z |
x |
0.557 |
0.729 |
0.000 |
y |
0.729 |
0.976 |
0.000 |
z |
0.000 |
0.000 |
-1.533 |
|
Polar |
3z2-r2 | -3.065 |
x2-y2 | -0.279 |
xy | 0.729 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.699 |
0.371 |
0.000 |
y |
0.371 |
5.835 |
0.000 |
z |
0.000 |
0.000 |
6.097 |
<r2> (average value of r
2) Å
2
<r2> |
87.783 |
(<r2>)1/2 |
9.369 |