Jump to
S1C2
Energy calculated at CISD/3-21G*
| hartrees |
Energy at 0K | -187.363723 |
Energy at 298.15K | -187.364776 |
HF Energy | -187.065103 |
Nuclear repulsion energy | 61.810124 |
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 CISD/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' |
3483 |
3254 |
10.95 |
|
|
|
2 |
A' |
1841 |
1720 |
256.94 |
|
|
|
3 |
A' |
1352 |
1264 |
6.77 |
|
|
|
4 |
A' |
1024 |
957 |
185.70 |
|
|
|
5 |
A' |
600 |
561 |
45.86 |
|
|
|
6 |
A" |
551 |
515 |
180.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4425.5 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4135.2 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 CISD/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.448 |
0.000 |
O2 |
-1.078 |
-0.383 |
0.000 |
O3 |
1.180 |
0.214 |
0.000 |
H4 |
-0.818 |
-1.343 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3610 | 1.2033 | 1.9692 |
O2 | 1.3610 | | 2.3357 | 0.9947 | O3 | 1.2033 | 2.3357 | | 2.5334 | H4 | 1.9692 | 0.9947 | 2.5334 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
112.492 |
|
O2 |
C1 |
O3 |
131.148 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/3-21G*
| hartrees |
Energy at 0K | -187.365521 |
Energy at 298.15K | -187.366525 |
HF Energy | -187.065204 |
Nuclear repulsion energy | 61.522480 |
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 CISD/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' |
3651 |
3411 |
72.35 |
|
|
|
2 |
A' |
1892 |
1768 |
148.29 |
|
|
|
3 |
A' |
1241 |
1160 |
209.07 |
|
|
|
4 |
A' |
1016 |
949 |
116.22 |
|
|
|
5 |
A' |
614 |
574 |
8.99 |
|
|
|
6 |
A" |
484 |
452 |
130.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4449.0 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4157.2 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 CISD/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.418 |
0.000 |
O2 |
-0.958 |
-0.579 |
0.000 |
O3 |
1.190 |
0.287 |
0.000 |
H4 |
-1.857 |
-0.179 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3826 | 1.1970 | 1.9502 |
O2 | 1.3826 | | 2.3157 | 0.9839 | O3 | 1.1970 | 2.3157 | | 3.0819 | H4 | 1.9502 | 0.9839 | 3.0819 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
109.855 |
|
O2 |
C1 |
O3 |
127.573 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability