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 | -548.752295 |
Energy at 298.15K | -548.752860 |
HF Energy | -548.440537 |
Nuclear repulsion energy | 93.572271 |
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' | 1304 | 1245 | 41.88 | |||
2 | A' | 558 | 533 | 124.06 | |||
3 | A' | 321 | 306 | 14.69 |
A | B | C |
---|---|---|
1.47644 | 0.25229 | 0.21547 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.460 | 0.000 |
N2 | 1.476 | 0.120 | 0.000 |
F3 | -1.148 | -0.911 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.5146 | 1.7881 | N2 | 1.5146 | 2.8190 | F3 | 1.7881 | 2.8190 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 116.955 |