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 | -664.309496 |
Energy at 298.15K | -664.310738 |
HF Energy | -663.525155 |
Nuclear repulsion energy | 149.782197 |
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' | 1692 | 1641 | ||||
2 | A' | 825 | 800 | ||||
3 | A' | 590 | 572 | ||||
4 | A' | 306 | 297 | ||||
5 | A' | 228 | 221 | ||||
6 | A" | 356 | 345 |
A | B | C |
---|---|---|
0.58414 | 0.14330 | 0.11507 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -1.265 | -0.235 | 0.000 |
O2 | 0.000 | 0.966 | 0.000 |
N3 | 1.402 | 0.374 | 0.000 |
O4 | 1.461 | -0.793 | 0.000 |
Cl1 | O2 | N3 | O4 | |
---|---|---|---|---|
Cl1 | 1.7441 | 2.7356 | 2.7830 | O2 | 1.7441 | 1.5219 | 2.2868 | N3 | 2.7356 | 1.5219 | 1.1685 | O4 | 2.7830 | 2.2868 | 1.1685 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | N3 | 113.606 | O2 | N3 | O4 | 115.803 |