Jump to
S1C2
Energy calculated at CCSD=FULL/Def2TZVPP
| hartrees |
Energy at 0K | -113.856734 |
Energy at 298.15K | |
HF Energy | -113.393126 |
Nuclear repulsion energy | 36.983714 |
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 CCSD=FULL/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
1260 |
1260 |
0.00 |
|
|
|
2 |
Σu |
2175 |
2175 |
955.43 |
|
|
|
3 |
Πu |
105 |
105 |
12.78 |
|
|
|
3 |
Πu |
105 |
105 |
12.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1822.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1822.9 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 CCSD=FULL/Def2TZVPP
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.000 |
C2 |
0.000 |
0.000 |
1.288 |
C3 |
0.000 |
0.000 |
-1.288 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C1 | | 1.2878 | 1.2878 |
C2 | 1.2878 | | 2.5755 | C3 | 1.2878 | 2.5755 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
C3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD=FULL/Def2TZVPP
| hartrees |
Energy at 0K | -113.856734 |
Energy at 298.15K | |
HF Energy | -113.393127 |
Nuclear repulsion energy | 36.984138 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CCSD=FULL/Def2TZVPP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.000 |
C2 |
0.000 |
1.288 |
-0.000 |
C3 |
0.000 |
-1.288 |
-0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C1 | | 1.2877 | 1.2877 |
C2 | 1.2877 | | 2.5755 | C3 | 1.2877 | 2.5755 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
C3 |
179.978 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability