Jump to
S2C1
Energy calculated at MP2/6-311G*
| hartrees |
Energy at 0K | -138.107637 |
Energy at 298.15K | |
HF Energy | -137.792492 |
Nuclear repulsion energy | 27.224172 |
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 MP2/6-311G*
Geometric Data calculated at MP2/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
-1.024 |
0.953 |
0.000 |
C2 |
0.068 |
0.718 |
0.000 |
F3 |
0.068 |
-0.585 |
0.000 |
Atom - Atom Distances (Å)
|
H1 |
C2 |
F3 |
H1 | | 1.1173 | 1.8867 |
C2 | 1.1173 | | 1.3034 | F3 | 1.8867 | 1.3034 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C2 |
F3 |
102.138 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/6-311G*
| hartrees |
Energy at 0K | -138.092573 |
Energy at 298.15K | -138.092440 |
HF Energy | -137.801414 |
Nuclear repulsion energy | 26.899471 |
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 MP2/6-311G*
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' |
3216 |
3057 |
8.59 |
84.36 |
0.26 |
0.41 |
2 |
A' |
1294 |
1230 |
100.38 |
2.82 |
0.40 |
0.57 |
3 |
A' |
1161 |
1103 |
39.14 |
7.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2835.8 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2694.9 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 MP2/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
-0.872 |
1.265 |
0.000 |
C2 |
0.058 |
0.706 |
0.000 |
F3 |
0.058 |
-0.611 |
0.000 |
Atom - Atom Distances (Å)
|
H1 |
C2 |
F3 |
H1 | | 1.0854 | 2.0943 |
C2 | 1.0854 | | 1.3168 | F3 | 2.0943 | 1.3168 | |
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability