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 | -548.721232 |
Energy at 298.15K | -548.721915 |
HF Energy | -548.449022 |
Nuclear repulsion energy | 95.059590 |
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' | 1124 | 1047 | 29.11 | |||
2 | A' | 702 | 654 | 89.12 | |||
3 | A' | 371 | 346 | 16.06 |
A | B | C |
---|---|---|
1.28801 | 0.27698 | 0.22796 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.477 | 0.000 |
N2 | 1.453 | -0.035 | 0.000 |
F3 | -1.130 | -0.822 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.5408 | 1.7221 | N2 | 1.5408 | 2.7008 | F3 | 1.7221 | 2.7008 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 111.617 |