Jump to
S1C2
Energy calculated at MP3=FULL/cc-pVDZ
| hartrees |
Energy at 0K | -151.513048 |
Energy at 298.15K | |
HF Energy | -151.096602 |
Nuclear repulsion energy | 52.390151 |
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 MP3=FULL/cc-pVDZ
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 |
3526 |
3315 |
163.72 |
|
|
|
2 |
Σ |
2279 |
2143 |
724.54 |
|
|
|
3 |
Σ |
1401 |
1317 |
33.27 |
|
|
|
4 |
Π |
606 |
570 |
0.43 |
|
|
|
4 |
Π |
563 |
530 |
10.56 |
|
|
|
5 |
Π |
434 |
408 |
28.66 |
|
|
|
5 |
Π |
428i |
402i |
146.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4191.0 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 3940.8 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 MP3=FULL/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.029 |
C2 |
0.000 |
0.000 |
-1.248 |
O3 |
0.000 |
0.000 |
1.205 |
H4 |
0.000 |
0.000 |
-2.320 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2766 | 1.1761 | 2.3486 |
C2 | 1.2766 | | 2.4527 | 1.0720 | O3 | 1.1761 | 2.4527 | | 3.5248 | H4 | 2.3486 | 1.0720 | 3.5248 | |
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 MP3=FULL/cc-pVDZ
| hartrees |
Energy at 0K | -151.517874 |
Energy at 298.15K | |
HF Energy | -151.096472 |
Nuclear repulsion energy | 52.127620 |
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 MP3=FULL/cc-pVDZ
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' |
3356 |
3156 |
31.95 |
|
|
|
2 |
A' |
2236 |
2103 |
647.04 |
|
|
|
3 |
A' |
1274 |
1198 |
1.30 |
|
|
|
4 |
A' |
639 |
601 |
163.58 |
|
|
|
5 |
A' |
582 |
547 |
61.88 |
|
|
|
6 |
A" |
517 |
486 |
6.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4302.5 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 4045.6 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 MP3=FULL/cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.057 |
0.000 |
C2 |
1.003 |
-0.807 |
0.000 |
O3 |
-1.011 |
0.635 |
0.000 |
H4 |
2.068 |
-0.587 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.3238 | 1.1642 | 2.1664 |
C2 | 1.3238 | | 2.4766 | 1.0877 | O3 | 1.1642 | 2.4766 | | 3.3127 | H4 | 2.1664 | 1.0877 | 3.3127 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
127.616 |
|
C2 |
C1 |
O3 |
169.011 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability