Jump to
S1C2
Energy calculated at B2PLYP=FULL/6-31G
| hartrees |
Energy at 0K | -151.682297 |
Energy at 298.15K | |
HF Energy | -151.581368 |
Nuclear repulsion energy | 51.595060 |
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/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3520 |
3520 |
101.57 |
49.27 |
0.22 |
0.36 |
2 |
Σ |
2048 |
2048 |
138.36 |
0.21 |
0.58 |
0.73 |
3 |
Σ |
1249 |
1249 |
35.88 |
25.96 |
0.26 |
0.42 |
4 |
Π |
494 |
494 |
1.99 |
1.08 |
0.75 |
0.86 |
4 |
Π |
463 |
463 |
0.55 |
1.14 |
0.75 |
0.86 |
5 |
Π |
422 |
422 |
35.90 |
0.63 |
0.75 |
0.86 |
5 |
Π |
299i |
299i |
160.61 |
6.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3948.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3948.5 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/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.008 |
C2 |
0.000 |
0.000 |
-1.259 |
O3 |
0.000 |
0.000 |
1.229 |
H4 |
0.000 |
0.000 |
-2.322 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2666 | 1.2211 | 2.3296 |
C2 | 1.2666 | | 2.4877 | 1.0630 | O3 | 1.2211 | 2.4877 | | 3.5507 | H4 | 2.3296 | 1.0630 | 3.5507 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
180.000 |
|
C2 |
C1 |
O3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULL/6-31G
| hartrees |
Energy at 0K | -151.682895 |
Energy at 298.15K | |
HF Energy | -151.579776 |
Nuclear repulsion energy | 51.519311 |
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/6-31G
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' |
3470 |
3470 |
62.69 |
59.52 |
0.29 |
0.45 |
2 |
A' |
2036 |
2036 |
191.28 |
2.85 |
0.28 |
0.44 |
3 |
A' |
1239 |
1239 |
26.16 |
23.59 |
0.43 |
0.60 |
4 |
A' |
507 |
507 |
22.82 |
6.56 |
0.34 |
0.50 |
5 |
A' |
361 |
361 |
181.70 |
9.46 |
0.23 |
0.37 |
6 |
A" |
467 |
467 |
0.06 |
0.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4040.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4040.4 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 B2PLYP=FULL/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.044 |
0.000 |
C2 |
1.218 |
-0.358 |
0.000 |
O3 |
-1.197 |
0.256 |
0.000 |
H4 |
2.267 |
-0.159 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2828 | 1.2157 | 2.2760 |
C2 | 1.2828 | | 2.4921 | 1.0674 | O3 | 1.2157 | 2.4921 | | 3.4887 | H4 | 2.2760 | 1.0674 | 3.4887 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
150.998 |
|
C2 |
C1 |
O3 |
171.806 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability