Jump to
S1C2
Energy calculated at MP3/6-31G*
| hartrees |
Energy at 0K | -188.585239 |
Energy at 298.15K | -188.586353 |
HF Energy | -188.125720 |
Nuclear repulsion energy | 63.056251 |
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 MP3/6-31G*
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' |
3672 |
3446 |
41.69 |
|
|
|
2 |
A' |
1974 |
1853 |
329.44 |
|
|
|
3 |
A' |
1355 |
1271 |
0.22 |
|
|
|
4 |
A' |
1143 |
1073 |
203.13 |
|
|
|
5 |
A' |
618 |
580 |
40.28 |
|
|
|
6 |
A" |
611 |
573 |
146.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4686.0 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 4398.2 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 MP3/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.447 |
0.000 |
O2 |
-1.063 |
-0.358 |
0.000 |
O3 |
1.157 |
0.183 |
0.000 |
H4 |
-0.748 |
-1.285 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3333 | 1.1862 | 1.8867 |
O2 | 1.3333 | | 2.2846 | 0.9791 | O3 | 1.1862 | 2.2846 | | 2.4052 | H4 | 1.8867 | 0.9791 | 2.4052 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
108.382 |
|
O2 |
C1 |
O3 |
130.042 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/6-31G*
| hartrees |
Energy at 0K | -188.586774 |
Energy at 298.15K | -188.587852 |
HF Energy | -188.125178 |
Nuclear repulsion energy | 62.802384 |
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 MP3/6-31G*
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' |
3817 |
3583 |
115.90 |
|
|
|
2 |
A' |
2010 |
1886 |
217.50 |
|
|
|
3 |
A' |
1309 |
1229 |
290.74 |
|
|
|
4 |
A' |
1142 |
1072 |
60.18 |
|
|
|
5 |
A' |
627 |
589 |
3.77 |
|
|
|
6 |
A" |
549 |
516 |
104.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4727.3 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 4437.1 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 MP3/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.412 |
0.000 |
O2 |
-0.944 |
-0.547 |
0.000 |
O3 |
1.171 |
0.253 |
0.000 |
H4 |
-1.813 |
-0.116 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3459 | 1.1814 | 1.8883 |
O2 | 1.3459 | | 2.2612 | 0.9705 | O3 | 1.1814 | 2.2612 | | 3.0065 | H4 | 1.8883 | 0.9705 | 3.0065 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
108.123 |
|
O2 |
C1 |
O3 |
126.820 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability