Jump to
S1C2
Energy calculated at MP2=FULL/6-311G**
| hartrees |
Energy at 0K | -151.604187 |
Energy at 298.15K | |
HF Energy | -151.122377 |
Nuclear repulsion energy | 52.707026 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/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 |
Σ |
3535 |
3353 |
213.58 |
33.78 |
0.29 |
0.45 |
2 |
Σ |
2465 |
2339 |
1432.86 |
46.39 |
0.23 |
0.37 |
3 |
Σ |
1390 |
1319 |
22.77 |
1.55 |
0.02 |
0.03 |
4 |
Π |
630 |
598 |
0.81 |
2.12 |
0.75 |
0.86 |
4 |
Π |
607 |
576 |
17.35 |
6.22 |
0.75 |
0.86 |
5 |
Π |
441 |
418 |
27.51 |
0.31 |
0.75 |
0.86 |
5 |
Π |
463i |
439i |
167.51 |
9.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4302.8 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4081.7 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.
Geometric Data calculated at MP2=FULL/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.030 |
C2 |
0.000 |
0.000 |
-1.242 |
O3 |
0.000 |
0.000 |
1.197 |
H4 |
0.000 |
0.000 |
-2.304 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2725 | 1.1671 | 2.3340 |
C2 | 1.2725 | | 2.4396 | 1.0615 | O3 | 1.1671 | 2.4396 | | 3.5011 | H4 | 2.3340 | 1.0615 | 3.5011 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
180.000 |
|
C2 |
C1 |
O3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-311G**
| hartrees |
Energy at 0K | -151.609387 |
Energy at 298.15K | |
HF Energy | -151.120378 |
Nuclear repulsion energy | 52.271041 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/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' |
3345 |
3173 |
40.11 |
77.68 |
0.29 |
0.45 |
2 |
A' |
2399 |
2276 |
1061.81 |
710.08 |
0.10 |
0.19 |
3 |
A' |
1249 |
1185 |
2.64 |
218.45 |
0.36 |
0.53 |
4 |
A' |
653 |
620 |
191.61 |
84.02 |
0.07 |
0.13 |
5 |
A' |
604 |
573 |
17.70 |
102.43 |
0.24 |
0.39 |
6 |
A" |
543 |
515 |
7.09 |
50.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4396.9 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4170.9 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.
Geometric Data calculated at MP2=FULL/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.052 |
0.000 |
C2 |
0.960 |
-0.855 |
0.000 |
O3 |
-0.973 |
0.686 |
0.000 |
H4 |
2.022 |
-0.672 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.3209 | 1.1617 | 2.1481 |
C2 | 1.3209 | | 2.4727 | 1.0778 | O3 | 1.1617 | 2.4727 | | 3.2891 | H4 | 2.1481 | 1.0778 | 3.2891 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
126.856 |
|
C2 |
C1 |
O3 |
169.746 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability