Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -545.726092 |
Energy at 298.15K | -545.726698 |
HF Energy | -545.673305 |
Nuclear repulsion energy | 93.867345 |
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' | 1163 | 1163 | 13.76 | |||
2 | A' | 728 | 728 | 44.22 | |||
3 | A' | 366 | 366 | 8.80 |
A | B | C |
---|---|---|
1.07998 | 0.28713 | 0.22682 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.517 | 0.000 |
N2 | 1.438 | -0.126 | 0.000 |
F3 | -1.119 | -0.821 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.5758 | 1.7447 | N2 | 1.5758 | 2.6499 | F3 | 1.7447 | 2.6499 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 105.774 |