| |
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 | D2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -904.433166 |
| Energy at 298.15K | -904.435023 |
| HF Energy | -903.754644 |
| Nuclear repulsion energy | 207.625751 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 802 | 765 | ||||
| 2 | Ag | 592 | 565 | ||||
| 3 | B1u | 638 | 610 | ||||
| 4 | B2u | 705 | 673 | ||||
| 5 | B3g | 860 | 821 | ||||
| 6 | B3u | 434 | 415 |
| A | B | C |
|---|---|---|
| 0.41417 | 0.18619 | 0.12844 |
Point Group is D2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.190 |
| S2 | 0.000 | 0.000 | -1.190 |
| N3 | 0.000 | 1.206 | 0.000 |
| N4 | 0.000 | -1.206 | 0.000 |
| S1 | S2 | N3 | N4 | |
|---|---|---|---|---|
| S1 | 2.3799 | 1.6939 | 1.6939 | S2 | 2.3799 | 1.6939 | 1.6939 | N3 | 1.6939 | 1.6939 | 2.4111 | N4 | 1.6939 | 1.6939 | 2.4111 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | N3 | S2 | 89.254 | S1 | N4 | S2 | 89.254 | |
| N3 | S1 | N4 | 90.746 | N3 | S2 | N4 | 90.746 |