Jump to
S1C2
Energy calculated at CCD/3-21G*
| hartrees |
Energy at 0K | -187.382788 |
Energy at 298.15K | -187.383829 |
HF Energy | -187.064473 |
Nuclear repulsion energy | 61.628847 |
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' |
3410 |
3261 |
4.40 |
|
|
|
2 |
A' |
1843 |
1763 |
273.78 |
|
|
|
3 |
A' |
1345 |
1286 |
6.88 |
|
|
|
4 |
A' |
1004 |
960 |
168.12 |
|
|
|
5 |
A' |
595 |
569 |
41.11 |
|
|
|
6 |
A" |
544 |
520 |
171.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4369.5 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4179.4 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 |
0.000 |
0.450 |
0.000 |
O2 |
-1.081 |
-0.387 |
0.000 |
O3 |
1.182 |
0.218 |
0.000 |
H4 |
-0.808 |
-1.349 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3676 | 1.2046 | 1.9724 |
O2 | 1.3676 | | 2.3429 | 1.0001 | O3 | 1.2046 | 2.3429 | | 2.5330 | H4 | 1.9724 | 1.0001 | 2.5330 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
111.889 |
|
O2 |
C1 |
O3 |
131.139 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/3-21G*
| hartrees |
Energy at 0K | -187.385171 |
Energy at 298.15K | -187.386163 |
HF Energy | -187.064410 |
Nuclear repulsion energy | 61.331283 |
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' |
3574 |
3419 |
52.85 |
|
|
|
2 |
A' |
1885 |
1803 |
151.48 |
|
|
|
3 |
A' |
1239 |
1185 |
200.44 |
|
|
|
4 |
A' |
996 |
953 |
117.69 |
|
|
|
5 |
A' |
604 |
577 |
7.79 |
|
|
|
6 |
A" |
481 |
461 |
126.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4389.9 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4198.9 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 |
0.000 |
0.422 |
0.000 |
O2 |
-0.959 |
-0.583 |
0.000 |
O3 |
1.192 |
0.288 |
0.000 |
H4 |
-1.858 |
-0.171 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3899 | 1.1991 | 1.9508 |
O2 | 1.3899 | | 2.3207 | 0.9892 | O3 | 1.1991 | 2.3207 | | 3.0843 | H4 | 1.9508 | 0.9892 | 3.0843 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
109.007 |
|
O2 |
C1 |
O3 |
127.218 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability