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S1C2
Vibrational Frequencies calculated at QCISD(T)=FULL/Sadlej_pVTZ
Geometric Data calculated at QCISD(T)=FULL/Sadlej_pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD(T)=FULL/Sadlej_pVTZ
| | hartrees |
| Energy at 0K | -277.803335 |
| Energy at 298.15K | |
| HF Energy | -277.013183 |
| Nuclear repulsion energy | 127.132755 |
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 QCISD(T)=FULL/Sadlej_pVTZ
| 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 |
3089 |
3089 |
|
|
|
|
| 2 |
A |
3030 |
3030 |
|
|
|
|
| 3 |
A |
1464 |
1464 |
|
|
|
|
| 4 |
A |
1424 |
1424 |
|
|
|
|
| 5 |
A |
1282 |
1282 |
|
|
|
|
| 6 |
A |
1126 |
1126 |
|
|
|
|
| 7 |
A |
1107 |
1107 |
|
|
|
|
| 8 |
A |
874 |
874 |
|
|
|
|
| 9 |
A |
322 |
322 |
|
|
|
|
| 10 |
A |
152 |
152 |
|
|
|
|
| 11 |
B |
3102 |
3102 |
|
|
|
|
| 12 |
B |
3021 |
3021 |
|
|
|
|
| 13 |
B |
1458 |
1458 |
|
|
|
|
| 14 |
B |
1374 |
1374 |
|
|
|
|
| 15 |
B |
1242 |
1242 |
|
|
|
|
| 16 |
B |
1074 |
1074 |
|
|
|
|
| 17 |
B |
897 |
897 |
|
|
|
|
| 18 |
B |
491 |
491 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13265.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13265.2 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 QCISD(T)=FULL/Sadlej_pVTZ
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.271 |
0.705 |
0.517 |
| C2 |
-0.271 |
-0.705 |
0.517 |
| F3 |
-0.271 |
1.420 |
-0.551 |
| F4 |
0.271 |
-1.420 |
-0.551 |
| H5 |
-0.011 |
1.217 |
1.458 |
| H6 |
1.371 |
0.698 |
0.405 |
| H7 |
0.011 |
-1.217 |
1.458 |
| H8 |
-1.371 |
-0.698 |
0.405 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.5098 | 1.3946 | 2.3780 | 1.1074 | 1.1064 | 2.1549 | 2.1622 |
C2 | 1.5098 | | 2.3780 | 1.3946 | 2.1549 | 2.1622 | 1.1074 | 1.1064 | F3 | 1.3946 | 2.3780 | | 2.8908 | 2.0357 | 2.0325 | 3.3265 | 2.5709 | F4 | 2.3780 | 1.3946 | 2.8908 | | 3.3265 | 2.5709 | 2.0357 | 2.0325 | H5 | 1.1074 | 2.1549 | 2.0357 | 3.3265 | | 1.8136 | 2.4331 | 2.5734 | H6 | 1.1064 | 2.1622 | 2.0325 | 2.5709 | 1.8136 | | 2.5734 | 3.0771 | H7 | 2.1549 | 1.1074 | 3.3265 | 2.0357 | 2.4331 | 2.5734 | | 1.8136 | H8 | 2.1622 | 1.1064 | 2.5709 | 2.0325 | 2.5734 | 3.0771 | 1.8136 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
F4 |
109.855 |
|
C1 |
C2 |
H7 |
109.889 |
| C1 |
C2 |
H8 |
110.521 |
|
C2 |
C1 |
F3 |
109.855 |
| C2 |
C1 |
H5 |
109.889 |
|
C2 |
C1 |
H6 |
110.521 |
| F3 |
C1 |
H5 |
108.358 |
|
F3 |
C1 |
H6 |
108.164 |
| F4 |
C2 |
H7 |
108.358 |
|
F4 |
C2 |
H8 |
108.164 |
| H5 |
C1 |
H6 |
110.007 |
|
H7 |
C2 |
H8 |
110.007 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability