Jump to
S1C2
Energy calculated at B2PLYP=FULL/3-21G
| hartrees |
Energy at 0K | -150.531765 |
Energy at 298.15K | -150.533700 |
HF Energy | -150.445989 |
Nuclear repulsion energy | 35.171904 |
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 B2PLYP=FULL/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 |
3444 |
3278 |
0.00 |
144.19 |
0.36 |
0.53 |
2 |
A |
1486 |
1414 |
0.00 |
13.44 |
0.71 |
0.83 |
3 |
A |
978 |
931 |
0.00 |
10.75 |
0.24 |
0.39 |
4 |
A |
117 |
111 |
351.33 |
0.00 |
0.75 |
0.86 |
5 |
B |
3469 |
3302 |
12.73 |
0.00 |
0.75 |
0.86 |
6 |
B |
1165 |
1109 |
150.54 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5329.0 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 5073.2 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 B2PLYP=FULL/3-21G
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.767 |
0.000 |
O2 |
0.000 |
-0.767 |
0.000 |
H3 |
0.992 |
0.876 |
-0.000 |
H4 |
-0.992 |
-0.876 |
-0.000 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.5338 | 0.9984 | 1.9193 |
O2 | 1.5338 | | 1.9193 | 0.9984 | H3 | 0.9984 | 1.9193 | | 2.6473 | H4 | 1.9193 | 0.9984 | 2.6473 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
96.261 |
|
O2 |
O1 |
H3 |
96.261 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULL/3-21G
| hartrees |
Energy at 0K | -150.531770 |
Energy at 298.15K | -150.533685 |
HF Energy | -150.445998 |
Nuclear repulsion energy | 35.173533 |
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 B2PLYP=FULL/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 |
3445 |
3280 |
0.00 |
|
|
|
2 |
Ag |
1486 |
1415 |
0.00 |
|
|
|
3 |
Ag |
978 |
931 |
0.00 |
|
|
|
4 |
Au |
106 |
101 |
351.40 |
|
|
|
5 |
Bu |
3471 |
3304 |
12.76 |
|
|
|
6 |
Bu |
1165 |
1109 |
150.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5325.3 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 5069.7 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 B2PLYP=FULL/3-21G
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.767 |
0.000 |
O2 |
0.000 |
-0.767 |
0.000 |
H3 |
0.992 |
0.876 |
0.000 |
H4 |
-0.992 |
-0.876 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.5338 | 0.9984 | 1.9191 |
O2 | 1.5338 | | 1.9191 | 0.9984 | H3 | 0.9984 | 1.9191 | | 2.6471 | H4 | 1.9191 | 0.9984 | 2.6471 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
96.259 |
|
O2 |
O1 |
H3 |
96.259 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability