Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -626.425059 |
Energy at 298.15K | -626.425814 |
HF Energy | -626.338192 |
Nuclear repulsion energy | 98.908050 |
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' | 1295 | 1151 | 10.04 | |||
2 | A' | 817 | 726 | 14.64 | |||
3 | A' | 393 | 350 | 1.86 |
A | B | C |
---|---|---|
1.59372 | 0.19694 | 0.17528 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.728 | -0.770 | 0.000 |
O2 | 0.000 | 0.888 | 0.000 |
F3 | 1.374 | 0.665 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.8111 | 2.5455 | O2 | 1.8111 | 1.3923 | F3 | 2.5455 | 1.3923 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 104.481 |