Jump to
S1C2
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -417.912439 |
Energy at 298.15K | -417.916552 |
HF Energy | -417.397001 |
Nuclear repulsion energy | 61.621873 |
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 CCSD(T)=FULL/aug-cc-pVTZ
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' |
3868 |
3728 |
|
|
|
|
2 |
A' |
2361 |
2275 |
|
|
|
|
3 |
A' |
1173 |
1130 |
|
|
|
|
4 |
A' |
1110 |
1070 |
|
|
|
|
5 |
A' |
918 |
884 |
|
|
|
|
6 |
A' |
809 |
779 |
|
|
|
|
7 |
A" |
2363 |
2277 |
|
|
|
|
8 |
A" |
932 |
898 |
|
|
|
|
9 |
A" |
401 |
386 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6966.4 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 6713.5 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 CCSD(T)=FULL/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
-0.107 |
-0.570 |
0.000 |
O2 |
-0.107 |
1.091 |
0.000 |
H3 |
0.771 |
1.477 |
0.000 |
H4 |
0.847 |
-0.832 |
1.020 |
H5 |
0.847 |
-0.832 |
-1.020 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6610 | 2.2268 | 1.4210 | 1.4210 |
O2 | 1.6610 | | 0.9589 | 2.3773 | 2.3773 | H3 | 2.2268 | 0.9589 | | 2.5255 | 2.5255 | H4 | 1.4210 | 2.3773 | 2.5255 | | 2.0394 | H5 | 1.4210 | 2.3773 | 2.5255 | 2.0394 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
113.696 |
|
O2 |
P1 |
H4 |
100.660 |
O2 |
P1 |
H5 |
100.660 |
|
H4 |
P1 |
H5 |
91.712 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -417.912842 |
Energy at 298.15K | -417.916817 |
HF Energy | -417.396849 |
Nuclear repulsion energy | 61.569179 |
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 CCSD(T)=FULL/aug-cc-pVTZ
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' |
3889 |
3747 |
|
|
|
|
2 |
A' |
2401 |
2314 |
|
|
|
|
3 |
A' |
1175 |
1132 |
|
|
|
|
4 |
A' |
1149 |
1108 |
|
|
|
|
5 |
A' |
916 |
883 |
|
|
|
|
6 |
A' |
803 |
774 |
|
|
|
|
7 |
A" |
2400 |
2313 |
|
|
|
|
8 |
A" |
950 |
916 |
|
|
|
|
9 |
A" |
273 |
263 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6977.9 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 6724.6 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 CCSD(T)=FULL/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.039 |
-0.575 |
0.000 |
O2 |
0.039 |
1.094 |
0.000 |
H3 |
0.943 |
1.410 |
0.000 |
H4 |
-0.923 |
-0.766 |
1.020 |
H5 |
-0.923 |
-0.766 |
-1.020 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6689 | 2.1817 | 1.4151 | 1.4151 |
O2 | 1.6689 | | 0.9581 | 2.3289 | 2.3289 | H3 | 2.1817 | 0.9581 | | 3.0428 | 3.0428 | H4 | 1.4151 | 2.3289 | 3.0428 | | 2.0408 | H5 | 1.4151 | 2.3289 | 3.0428 | 2.0408 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
109.301 |
|
O2 |
P1 |
H4 |
97.741 |
O2 |
P1 |
H5 |
97.741 |
|
H4 |
P1 |
H5 |
92.289 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability