Jump to
S1C2
Energy calculated at CCD/3-21G
| hartrees |
Energy at 0K | -113.352972 |
Energy at 298.15K | -113.354382 |
HF Energy | -113.144798 |
Nuclear repulsion energy | 29.825744 |
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 CCD/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' |
3494 |
3398 |
25.62 |
|
|
|
2 |
A' |
2725 |
2650 |
168.48 |
|
|
|
3 |
A' |
1524 |
1481 |
35.52 |
|
|
|
4 |
A' |
1277 |
1242 |
3.31 |
|
|
|
5 |
A' |
1207 |
1173 |
214.02 |
|
|
|
6 |
A" |
1099 |
1068 |
147.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5662.7 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 5505.9 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 CCD/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.011 |
0.770 |
0.000 |
O2 |
0.011 |
-0.587 |
0.000 |
H3 |
-1.095 |
1.001 |
0.000 |
H4 |
0.943 |
-0.926 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3562 | 1.1297 | 1.9350 |
O2 | 1.3562 | | 1.9346 | 0.9919 | H3 | 1.1297 | 1.9346 | | 2.8046 | H4 | 1.9350 | 0.9919 | 2.8046 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
110.022 |
|
O2 |
C1 |
H3 |
101.812 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/3-21G
| hartrees |
Energy at 0K | -113.344191 |
Energy at 298.15K | -113.345591 |
HF Energy | -113.134834 |
Nuclear repulsion energy | 29.810157 |
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 CCD/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' |
3336 |
3244 |
5.79 |
|
|
|
2 |
A' |
2565 |
2494 |
238.03 |
|
|
|
3 |
A' |
1490 |
1448 |
65.83 |
|
|
|
4 |
A' |
1291 |
1255 |
31.32 |
|
|
|
5 |
A' |
1223 |
1189 |
105.24 |
|
|
|
6 |
A" |
1022 |
994 |
56.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5463.3 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 5311.9 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 CCD/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.123 |
0.765 |
0.000 |
O2 |
0.123 |
-0.581 |
0.000 |
H3 |
-0.969 |
1.105 |
0.000 |
H4 |
-0.758 |
-1.052 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3458 | 1.1435 | 2.0199 |
O2 | 1.3458 | | 2.0082 | 0.9995 | H3 | 1.1435 | 2.0082 | | 2.1675 | H4 | 2.0199 | 0.9995 | 2.1675 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
118.165 |
|
O2 |
C1 |
H3 |
107.281 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability