Jump to
S1C2
Energy calculated at MP3=FULL/TZVP
| hartrees |
Energy at 0K | -151.289828 |
Energy at 298.15K | -151.292130 |
HF Energy | -150.835452 |
Nuclear repulsion energy | 37.122777 |
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/TZVP
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 |
3902 |
3643 |
11.97 |
|
|
|
2 |
A |
1490 |
1391 |
0.01 |
|
|
|
3 |
A |
998 |
932 |
0.94 |
|
|
|
4 |
A |
372 |
347 |
223.48 |
|
|
|
5 |
B |
3901 |
3643 |
57.53 |
|
|
|
6 |
B |
1334 |
1245 |
102.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5998.3 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5600.6 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/TZVP
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.719 |
-0.053 |
O2 |
0.000 |
-0.719 |
-0.053 |
H3 |
0.818 |
0.890 |
0.421 |
H4 |
-0.818 |
-0.890 |
0.421 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4379 | 0.9606 | 1.8662 |
O2 | 1.4379 | | 1.8662 | 0.9606 | H3 | 0.9606 | 1.8662 | | 2.4176 | H4 | 1.8662 | 0.9606 | 2.4176 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
100.270 |
|
O2 |
O1 |
H3 |
100.270 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/TZVP
| hartrees |
Energy at 0K | -151.288490 |
Energy at 298.15K | |
HF Energy | -150.834146 |
Nuclear repulsion energy | 36.995867 |
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/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3922 |
3662 |
0.00 |
|
|
|
2 |
Ag |
1562 |
1459 |
0.00 |
|
|
|
3 |
Ag |
995 |
929 |
0.00 |
|
|
|
4 |
Au |
307i |
286i |
318.30 |
|
|
|
5 |
Bu |
3929 |
3668 |
97.44 |
|
|
|
6 |
Bu |
1271 |
1187 |
132.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5686.3 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5309.3 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/TZVP
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.723 |
0.000 |
O2 |
0.000 |
-0.723 |
0.000 |
H3 |
0.948 |
0.874 |
0.000 |
H4 |
-0.948 |
-0.874 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4467 | 0.9598 | 1.8573 |
O2 | 1.4467 | | 1.8573 | 0.9598 | H3 | 0.9598 | 1.8573 | | 2.5785 | H4 | 1.8573 | 0.9598 | 2.5785 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
99.022 |
|
O2 |
O1 |
H3 |
99.022 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability