Vibrational Frequencies calculated at HF/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3502 |
3180 |
0.14 |
88.14 |
0.11 |
0.20 |
2 |
A1 |
2108 |
1914 |
896.10 |
6.57 |
0.47 |
0.64 |
3 |
A1 |
1857 |
1686 |
3.14 |
34.34 |
0.12 |
0.21 |
4 |
A1 |
1305 |
1185 |
230.96 |
2.35 |
0.75 |
0.86 |
5 |
A1 |
1217 |
1105 |
13.03 |
15.82 |
0.36 |
0.53 |
6 |
A1 |
1013 |
919 |
20.49 |
7.87 |
0.18 |
0.31 |
7 |
A1 |
809 |
735 |
6.86 |
3.80 |
0.43 |
0.60 |
8 |
A2 |
966 |
877 |
0.00 |
4.58 |
0.75 |
0.86 |
9 |
A2 |
621 |
564 |
0.00 |
4.53 |
0.75 |
0.86 |
10 |
B1 |
901 |
818 |
15.69 |
0.10 |
0.75 |
0.86 |
11 |
B1 |
829 |
752 |
99.19 |
2.97 |
0.75 |
0.86 |
12 |
B1 |
251 |
228 |
1.30 |
0.08 |
0.75 |
0.86 |
13 |
B2 |
3472 |
3153 |
14.25 |
50.82 |
0.75 |
0.86 |
14 |
B2 |
1506 |
1367 |
89.19 |
0.02 |
0.75 |
0.86 |
15 |
B2 |
1232 |
1119 |
124.72 |
0.34 |
0.75 |
0.86 |
16 |
B2 |
1160 |
1053 |
18.68 |
3.04 |
0.75 |
0.86 |
17 |
B2 |
987 |
897 |
4.15 |
3.12 |
0.75 |
0.86 |
18 |
B2 |
582 |
529 |
0.01 |
2.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12158.1 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 11039.6 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 HF/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.587 |
|
|
|
2 |
O |
-0.325 |
|
|
|
3 |
O |
-0.346 |
|
|
|
4 |
O |
-0.346 |
|
|
|
5 |
C |
0.140 |
|
|
|
6 |
C |
0.140 |
|
|
|
7 |
H |
0.075 |
|
|
|
8 |
H |
0.075 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-5.095 |
5.095 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.817 |
0.000 |
0.000 |
y |
0.000 |
-32.650 |
0.000 |
z |
0.000 |
0.000 |
-33.442 |
|
Traceless |
| x | y | z |
x |
0.229 |
0.000 |
0.000 |
y |
0.000 |
0.479 |
0.000 |
z |
0.000 |
0.000 |
-0.708 |
|
Polar |
3z2-r2 | -1.417 |
x2-y2 | -0.167 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.595 |
0.000 |
0.000 |
y |
0.000 |
5.323 |
0.000 |
z |
0.000 |
0.000 |
6.109 |
<r2> (average value of r
2) Å
2
<r2> |
111.712 |
(<r2>)1/2 |
10.569 |