Jump to
S1C2
Energy calculated at MP2/3-21G*
| hartrees |
Energy at 0K | -150.191869 |
Energy at 298.15K | -150.193854 |
HF Energy | -149.940862 |
Nuclear repulsion energy | 35.019046 |
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 MP2/3-21G*
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 |
3451 |
3283 |
0.00 |
132.60 |
0.38 |
0.55 |
2 |
A |
1470 |
1398 |
0.00 |
14.27 |
0.69 |
0.82 |
3 |
A |
952 |
906 |
0.00 |
3.72 |
0.20 |
0.34 |
4 |
A |
152 |
145 |
360.58 |
0.00 |
0.74 |
0.85 |
5 |
B |
3474 |
3305 |
9.76 |
0.00 |
0.75 |
0.86 |
6 |
B |
1163 |
1106 |
172.02 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5330.8 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5071.2 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 MP2/3-21G*
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.772 |
0.000 |
O2 |
0.000 |
-0.772 |
0.000 |
H3 |
0.993 |
0.872 |
-0.000 |
H4 |
-0.993 |
-0.872 |
-0.000 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.5443 | 0.9984 | 1.9209 |
O2 | 1.5443 | | 1.9209 | 0.9984 | H3 | 0.9984 | 1.9209 | | 2.6435 | H4 | 1.9209 | 0.9984 | 2.6435 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
95.735 |
|
O2 |
O1 |
H3 |
95.735 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/3-21G*
| hartrees |
Energy at 0K | -150.191869 |
Energy at 298.15K | -150.193847 |
HF Energy | -149.940874 |
Nuclear repulsion energy | 35.020627 |
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 MP2/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3452 |
3284 |
0.00 |
|
|
|
2 |
Ag |
1469 |
1398 |
0.00 |
|
|
|
3 |
Ag |
952 |
906 |
0.00 |
|
|
|
4 |
Au |
148 |
140 |
360.67 |
|
|
|
5 |
Bu |
3475 |
3306 |
9.78 |
|
|
|
6 |
Bu |
1163 |
1106 |
172.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5329.6 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5070.1 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 MP2/3-21G*
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.772 |
0.000 |
O2 |
0.000 |
-0.772 |
0.000 |
H3 |
0.993 |
0.872 |
0.000 |
H4 |
-0.993 |
-0.872 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.5443 | 0.9983 | 1.9208 |
O2 | 1.5443 | | 1.9208 | 0.9983 | H3 | 0.9983 | 1.9208 | | 2.6434 | H4 | 1.9208 | 0.9983 | 2.6434 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
95.736 |
|
O2 |
O1 |
H3 |
95.736 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability