Jump to
S1C2
Energy calculated at QCISD(T)/cc-pVDZ
| hartrees |
Energy at 0K | -417.690874 |
Energy at 298.15K | -417.694986 |
HF Energy | -417.340953 |
Nuclear repulsion energy | 60.535022 |
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 QCISD(T)/cc-pVDZ
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' |
3825 |
3646 |
|
|
|
|
2 |
A' |
2347 |
2237 |
|
|
|
|
3 |
A' |
1155 |
1101 |
|
|
|
|
4 |
A' |
1129 |
1076 |
|
|
|
|
5 |
A' |
909 |
866 |
|
|
|
|
6 |
A' |
786 |
750 |
|
|
|
|
7 |
A" |
2350 |
2240 |
|
|
|
|
8 |
A" |
907 |
865 |
|
|
|
|
9 |
A" |
419 |
399 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6914.1 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 6589.8 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 QCISD(T)/cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
-0.109 |
-0.579 |
0.000 |
O2 |
-0.109 |
1.118 |
0.000 |
H3 |
0.797 |
1.460 |
0.000 |
H4 |
0.855 |
-0.855 |
1.033 |
H5 |
0.855 |
-0.855 |
-1.033 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6970 | 2.2318 | 1.4399 | 1.4399 |
O2 | 1.6970 | | 0.9684 | 2.4267 | 2.4267 | H3 | 2.2318 | 0.9684 | | 2.5363 | 2.5363 | H4 | 1.4399 | 2.4267 | 2.5363 | | 2.0670 | H5 | 1.4399 | 2.4267 | 2.5363 | 2.0670 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
110.725 |
|
O2 |
P1 |
H4 |
101.039 |
O2 |
P1 |
H5 |
101.039 |
|
H4 |
P1 |
H5 |
91.734 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)/cc-pVDZ
| hartrees |
Energy at 0K | -417.691173 |
Energy at 298.15K | -417.695090 |
HF Energy | -417.340346 |
Nuclear repulsion energy | 60.427386 |
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 QCISD(T)/cc-pVDZ
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' |
3848 |
3667 |
|
|
|
|
2 |
A' |
2388 |
2276 |
|
|
|
|
3 |
A' |
1171 |
1116 |
|
|
|
|
4 |
A' |
1154 |
1100 |
|
|
|
|
5 |
A' |
911 |
869 |
|
|
|
|
6 |
A' |
777 |
741 |
|
|
|
|
7 |
A" |
2387 |
2275 |
|
|
|
|
8 |
A" |
926 |
882 |
|
|
|
|
9 |
A" |
242 |
231 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6902.3 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 6578.5 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 QCISD(T)/cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.039 |
-0.585 |
0.000 |
O2 |
0.039 |
1.123 |
0.000 |
H3 |
0.971 |
1.381 |
0.000 |
H4 |
-0.932 |
-0.794 |
1.034 |
H5 |
-0.932 |
-0.794 |
-1.034 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.7080 | 2.1761 | 1.4336 | 1.4336 |
O2 | 1.7080 | | 0.9673 | 2.3849 | 2.3849 | H3 | 2.1761 | 0.9673 | | 3.0699 | 3.0699 | H4 | 1.4336 | 2.3849 | 3.0699 | | 2.0674 | H5 | 1.4336 | 2.3849 | 3.0699 | 2.0674 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
105.493 |
|
O2 |
P1 |
H4 |
98.396 |
O2 |
P1 |
H5 |
98.396 |
|
H4 |
P1 |
H5 |
92.281 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability