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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 | D2D | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1590.835272 |
| Energy at 298.15K | |
| HF Energy | -1590.156025 |
| Nuclear repulsion energy | 353.045086 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 539 | 539 | ||||
| 2 | A1 | 214 | 214 | ||||
| 3 | B1 | 481 | 481 | ||||
| 4 | B2 | 304 | 304 | ||||
| 5 | E | 451 | 451 | ||||
| 5 | E | 451 | 451 |
| A | B | C |
|---|---|---|
| 0.11898 | 0.11898 | 0.06568 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 1.417 | 0.323 |
| S2 | 0.000 | -1.417 | 0.323 |
| S3 | -1.417 | 0.000 | -0.323 |
| S4 | 1.417 | 0.000 | -0.323 |
| S1 | S2 | S3 | S4 | |
|---|---|---|---|---|
| S1 | 2.8334 | 2.1051 | 2.1051 | S2 | 2.8334 | 2.1051 | 2.1051 | S3 | 2.1051 | 2.1051 | 2.8334 | S4 | 2.1051 | 2.1051 | 2.8334 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | S4 | 47.702 | S1 | S3 | S4 | 47.702 | |
| S2 | S1 | S3 | 47.702 | S2 | S4 | S3 | 47.702 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | S | 0.000 | |||
| 2 | S | 0.000 | |||
| 3 | S | 0.000 | |||
| 4 | S | 0.000 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 167.169 |
|---|---|
| (<r2>)1/2 | 12.929 |