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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 | -257.674922 |
| Energy at 298.15K | |
| HF Energy | -256.614254 |
| Nuclear repulsion energy | 219.784430 |
| 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 | 534 | 515 | 0.00 | |||
| 2 | A1 | 401 | 386 | 0.00 | |||
| 3 | A1 | 92 | 88 | 0.00 | |||
| 4 | A2 | 405 | 390 | 0.00 | |||
| 5 | A2 | 202i | 195i | 0.00 | |||
| 6 | B1 | 601 | 579 | 0.00 | |||
| 7 | B1 | 207 | 199 | 0.00 | |||
| 8 | B2 | 774 | 745 | 1.37 | |||
| 9 | B2 | 446 | 430 | 75.69 | |||
| 10 | B2 | 115 | 110 | 1.95 | |||
| 11 | E | 8573 | 8256 | 108171.20 | |||
| 11 | E | 8573 | 8256 | 108171.20 | |||
| 12 | E | 902 | 869 | 3110.96 | |||
| 12 | E | 902 | 869 | 3110.96 | |||
| 13 | E | 397 | 382 | 47.10 | |||
| 13 | E | 397 | 382 | 47.10 | |||
| 14 | E | 328 | 316 | 26.40 | |||
| 14 | E | 328 | 316 | 26.40 |
| A | B | C |
|---|---|---|
| 0.03488 | 0.03488 | 0.02151 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.557 | 1.557 | 0.000 |
| N2 | -1.557 | 1.557 | 0.000 |
| N3 | -1.557 | -1.557 | 0.000 |
| N4 | 1.557 | -1.557 | 0.000 |
| S5 | 0.000 | 2.001 | 0.845 |
| S6 | 0.000 | -2.001 | 0.845 |
| S7 | 2.001 | 0.000 | -0.845 |
| S8 | -2.001 | 0.000 | -0.845 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 3.1140 | 4.4038 | 3.1140 | 1.8266 | 3.9751 | 1.8266 | 3.9751 | N2 | 3.1140 | 3.1140 | 4.4038 | 1.8266 | 3.9751 | 3.9751 | 1.8266 | N3 | 4.4038 | 3.1140 | 3.1140 | 3.9751 | 1.8266 | 3.9751 | 1.8266 | N4 | 3.1140 | 4.4038 | 3.1140 | 3.9751 | 1.8266 | 1.8266 | 3.9751 | S5 | 1.8266 | 1.8266 | 3.9751 | 3.9751 | 4.0028 | 3.2971 | 3.2971 | S6 | 3.9751 | 3.9751 | 1.8266 | 1.8266 | 4.0028 | 3.2971 | 3.2971 | S7 | 1.8266 | 3.9751 | 3.9751 | 1.8266 | 3.2971 | 3.2971 | 4.0028 | S8 | 3.9751 | 1.8266 | 1.8266 | 3.9751 | 3.2971 | 3.2971 | 4.0028 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 116.943 | N1 | S7 | N4 | 116.943 | |
| N2 | S8 | N3 | 116.943 | N3 | S6 | N4 | 116.943 | |
| S5 | N1 | S7 | 128.978 | S5 | N2 | S8 | 128.978 | |
| S6 | N3 | S8 | 128.978 | S6 | N4 | S7 | 128.978 |