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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 | -1808.887135 |
| Energy at 298.15K | -1808.891706 |
| HF Energy | -1807.458848 |
| Nuclear repulsion energy | 746.322758 |
| 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 | 636 | 594 | 0.00 | |||
| 2 | A1 | 541 | 505 | 0.00 | |||
| 3 | A1 | 141 | 132 | 0.00 | |||
| 4 | A2 | 672 | 628 | 0.00 | |||
| 5 | A2 | 113 | 106 | 0.00 | |||
| 6 | B1 | 664 | 621 | 0.00 | |||
| 7 | B1 | 282 | 263 | 0.00 | |||
| 8 | B2 | 953 | 890 | 30.84 | |||
| 9 | B2 | 509 | 475 | 77.76 | |||
| 10 | B2 | 144 | 135 | 0.93 | |||
| 11 | E | 2059 | 1924 | 15021.90 | |||
| 11 | E | 2059 | 1924 | 15021.90 | |||
| 12 | E | 780 | 729 | 135.69 | |||
| 12 | E | 780 | 729 | 135.69 | |||
| 13 | E | 517 | 483 | 166.40 | |||
| 13 | E | 517 | 483 | 166.40 | |||
| 14 | E | 433 | 404 | 0.06 | |||
| 14 | E | 433 | 404 | 0.06 |
| A | B | C |
|---|---|---|
| 0.04482 | 0.04482 | 0.03097 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.369 | 1.369 | 0.000 |
| N2 | -1.369 | 1.369 | 0.000 |
| N3 | -1.369 | -1.369 | 0.000 |
| N4 | 1.369 | -1.369 | 0.000 |
| S5 | 0.000 | 1.617 | 0.901 |
| S6 | 0.000 | -1.617 | 0.901 |
| S7 | 1.617 | 0.000 | -0.901 |
| S8 | -1.617 | 0.000 | -0.901 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 2.7386 | 3.8729 | 2.7386 | 1.6579 | 3.4065 | 1.6579 | 3.4065 | N2 | 2.7386 | 2.7386 | 3.8729 | 1.6579 | 3.4065 | 3.4065 | 1.6579 | N3 | 3.8729 | 2.7386 | 2.7386 | 3.4065 | 1.6579 | 3.4065 | 1.6579 | N4 | 2.7386 | 3.8729 | 2.7386 | 3.4065 | 1.6579 | 1.6579 | 3.4065 | S5 | 1.6579 | 1.6579 | 3.4065 | 3.4065 | 3.2336 | 2.9118 | 2.9118 | S6 | 3.4065 | 3.4065 | 1.6579 | 1.6579 | 3.2336 | 2.9118 | 2.9118 | S7 | 1.6579 | 3.4065 | 3.4065 | 1.6579 | 2.9118 | 2.9118 | 3.2336 | S8 | 3.4065 | 1.6579 | 1.6579 | 3.4065 | 2.9118 | 2.9118 | 3.2336 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 111.359 | N1 | S7 | N4 | 111.359 | |
| N2 | S8 | N3 | 111.359 | N3 | S6 | N4 | 111.359 | |
| S5 | N1 | S7 | 122.835 | S5 | N2 | S8 | 122.835 | |
| S6 | N3 | S8 | 122.835 | S6 | N4 | S7 | 122.835 |