Jump to
S1C2
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -188.619115 |
Energy at 298.15K | -188.620217 |
HF Energy | -188.139296 |
Nuclear repulsion energy | 63.136869 |
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=FULL/6-31+G**
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' |
3797 |
3538 |
49.26 |
|
|
|
2 |
A' |
1960 |
1826 |
403.67 |
|
|
|
3 |
A' |
1327 |
1237 |
0.53 |
|
|
|
4 |
A' |
1130 |
1053 |
218.64 |
|
|
|
5 |
A' |
617 |
574 |
39.63 |
|
|
|
6 |
A" |
587 |
547 |
143.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4709.1 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4387.0 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.
Geometric Data calculated at MP3=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.444 |
0.000 |
O2 |
-1.062 |
-0.359 |
0.000 |
O3 |
1.157 |
0.187 |
0.000 |
H4 |
-0.759 |
-1.281 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3313 | 1.1850 | 1.8847 |
O2 | 1.3313 | | 2.2849 | 0.9706 | O3 | 1.1850 | 2.2849 | | 2.4136 | H4 | 1.8847 | 0.9706 | 2.4136 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
108.906 |
|
O2 |
C1 |
O3 |
130.381 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -188.621890 |
Energy at 298.15K | -188.622968 |
HF Energy | -188.139592 |
Nuclear repulsion energy | 62.920824 |
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=FULL/6-31+G**
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' |
3937 |
3668 |
136.42 |
|
|
|
2 |
A' |
1998 |
1862 |
285.69 |
|
|
|
3 |
A' |
1285 |
1197 |
279.35 |
|
|
|
4 |
A' |
1132 |
1055 |
68.97 |
|
|
|
5 |
A' |
626 |
583 |
4.27 |
|
|
|
6 |
A" |
544 |
507 |
104.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4761.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4435.6 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.
Geometric Data calculated at MP3=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.409 |
0.000 |
O2 |
-0.944 |
-0.546 |
0.000 |
O3 |
1.170 |
0.255 |
0.000 |
H4 |
-1.809 |
-0.124 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3427 | 1.1798 | 1.8859 |
O2 | 1.3427 | | 2.2603 | 0.9627 | O3 | 1.1798 | 2.2603 | | 3.0028 | H4 | 1.8859 | 0.9627 | 3.0028 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
108.649 |
|
O2 |
C1 |
O3 |
127.171 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability