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 cis | 1A' |
hartrees | |
---|---|
Energy at 0K | -304.109526 |
Energy at 298.15K | -304.110873 |
HF Energy | -303.328543 |
Nuclear repulsion energy | 114.088250 |
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' | 1748 | 1669 | ||||
2 | A' | 908 | 867 | ||||
3 | A' | 730 | 697 | ||||
4 | A' | 370 | 353 | ||||
5 | A' | 267 | 255 | ||||
6 | A" | 331 | 316 |
A | B | C |
---|---|---|
0.65990 | 0.23947 | 0.17571 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 1.291 | 0.354 | 0.000 |
O2 | 0.000 | 1.017 | 0.000 |
N3 | -1.054 | -0.194 | 0.000 |
O4 | -0.530 | -1.245 | 0.000 |
F1 | O2 | N3 | O4 | |
---|---|---|---|---|
F1 | 1.4511 | 2.4086 | 2.4240 | O2 | 1.4511 | 1.6055 | 2.3231 | N3 | 2.4086 | 1.6055 | 1.1741 | O4 | 2.4240 | 2.3231 | 1.1741 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | O2 | N3 | 103.879 | O2 | N3 | O4 | 112.465 |