Jump to
S1C2
Energy calculated at MP2/3-21G
| hartrees |
Energy at 0K | -187.388339 |
Energy at 298.15K | -187.389405 |
HF Energy | -187.063215 |
Nuclear repulsion energy | 61.316122 |
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 MP2/3-21G
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' |
3378 |
3224 |
7.03 |
|
|
|
2 |
A' |
1795 |
1714 |
376.97 |
|
|
|
3 |
A' |
1327 |
1267 |
8.10 |
|
|
|
4 |
A' |
1008 |
962 |
133.57 |
|
|
|
5 |
A' |
585 |
558 |
36.44 |
|
|
|
6 |
A" |
587 |
560 |
165.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4339.7 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 4142.2 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 MP2/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.450 |
0.000 |
O2 |
-1.089 |
-0.380 |
0.000 |
O3 |
1.192 |
0.211 |
0.000 |
H4 |
-0.821 |
-1.347 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3693 | 1.2153 | 1.9759 |
O2 | 1.3693 | | 2.3560 | 1.0031 | O3 | 1.2153 | 2.3560 | | 2.5457 | H4 | 1.9759 | 1.0031 | 2.5457 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
111.860 |
|
O2 |
C1 |
O3 |
131.346 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/3-21G
| hartrees |
Energy at 0K | -187.390879 |
Energy at 298.15K | -187.391896 |
HF Energy | -187.062785 |
Nuclear repulsion energy | 61.001908 |
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 MP2/3-21G
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' |
3556 |
3394 |
71.77 |
|
|
|
2 |
A' |
1818 |
1735 |
227.49 |
|
|
|
3 |
A' |
1221 |
1165 |
204.88 |
|
|
|
4 |
A' |
1001 |
956 |
118.99 |
|
|
|
5 |
A' |
590 |
564 |
6.09 |
|
|
|
6 |
A" |
521 |
497 |
124.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4353.5 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 4155.4 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.
Geometric Data calculated at MP2/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.425 |
0.000 |
O2 |
-0.969 |
-0.576 |
0.000 |
O3 |
1.202 |
0.276 |
0.000 |
H4 |
-1.862 |
-0.146 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3929 | 1.2111 | 1.9476 |
O2 | 1.3929 | | 2.3321 | 0.9912 | O3 | 1.2111 | 2.3321 | | 3.0930 | H4 | 1.9476 | 0.9912 | 3.0930 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
108.377 |
|
O2 |
C1 |
O3 |
127.031 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability