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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -2698.951470 |
| Energy at 298.15K | -2698.953939 |
| HF Energy | -2698.031445 |
| Nuclear repulsion energy | 453.164232 |
| 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 | 3719 | 3533 | 26.40 | |||
| 2 | A | 1181 | 1122 | 96.95 | |||
| 3 | A | 998 | 948 | 59.40 | |||
| 4 | A | 732 | 695 | 64.04 | |||
| 5 | A | 373 | 354 | 94.26 | |||
| 6 | A | 334 | 318 | 8.40 | |||
| 7 | A | 270 | 257 | 5.20 | |||
| 8 | A | 173 | 164 | 84.43 | |||
| 9 | B | 3716 | 3530 | 224.27 | |||
| 10 | B | 1218 | 1157 | 134.84 | |||
| 11 | B | 1073 | 1019 | 79.37 | |||
| 12 | B | 753 | 715 | 147.18 | |||
| 13 | B | 372 | 353 | 103.74 | |||
| 14 | B | 340 | 323 | 34.61 | |||
| 15 | B | 295 | 280 | 49.60 |
| A | B | C |
|---|---|---|
| 0.14190 | 0.13259 | 0.13007 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.128 |
| O2 | 0.000 | 1.429 | 0.852 |
| O3 | 0.000 | -1.429 | 0.852 |
| O4 | 1.336 | -0.009 | -0.992 |
| O5 | -1.336 | 0.009 | -0.992 |
| H6 | 1.638 | -0.938 | -1.050 |
| H7 | -1.638 | 0.938 | -1.050 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.6018 | 1.6018 | 1.7437 | 1.7437 | 2.2253 | 2.2253 | O2 | 1.6018 | 2.8574 | 2.6936 | 2.6837 | 3.4503 | 2.5579 | O3 | 1.6018 | 2.8574 | 2.6837 | 2.6936 | 2.5579 | 3.4503 | O4 | 1.7437 | 2.6936 | 2.6837 | 2.6725 | 0.9785 | 3.1224 | O5 | 1.7437 | 2.6837 | 2.6936 | 2.6725 | 3.1224 | 0.9785 | H6 | 2.2253 | 3.4503 | 2.5579 | 0.9785 | 3.1224 | 3.7760 | H7 | 2.2253 | 2.5579 | 3.4503 | 3.1224 | 0.9785 | 3.7760 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 106.236 | Se1 | O5 | H7 | 106.236 | |
| O2 | Se1 | O3 | 126.239 | O2 | Se1 | O4 | 107.171 | |
| O2 | Se1 | O5 | 106.602 | O3 | Se1 | O4 | 106.602 | |
| O3 | Se1 | O5 | 107.171 | O4 | Se1 | O5 | 100.052 |