Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -2701.445719 |
Energy at 298.15K | -2701.448247 |
HF Energy | -2700.413374 |
Nuclear repulsion energy | 457.734810 |
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 | 3851 | 3651 | 45.25 | |||
2 | A | 1135 | 1076 | 73.08 | |||
3 | A | 998 | 946 | 70.87 | |||
4 | A | 724 | 686 | 79.31 | |||
5 | A | 377 | 357 | 100.29 | |||
6 | A | 337 | 320 | 6.26 | |||
7 | A | 279 | 265 | 0.61 | |||
8 | A | 192 | 182 | 90.59 | |||
9 | B | 3847 | 3647 | 216.69 | |||
10 | B | 1172 | 1111 | 120.74 | |||
11 | B | 1077 | 1021 | 110.43 | |||
12 | B | 734 | 696 | 159.88 | |||
13 | B | 375 | 356 | 88.75 | |||
14 | B | 348 | 330 | 40.18 | |||
15 | B | 277 | 263 | 57.83 |
A | B | C |
---|---|---|
0.14369 | 0.13667 | 0.13219 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.133 |
O2 | 0.000 | 1.416 | 0.834 |
O3 | 0.000 | -1.416 | 0.834 |
O4 | 1.331 | 0.016 | -0.974 |
O5 | -1.331 | -0.016 | -0.974 |
H6 | 1.583 | -0.901 | -1.146 |
H7 | -1.583 | 0.901 | -1.146 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.5805 | 1.5805 | 1.7311 | 1.7311 | 2.2255 | 2.2255 | O2 | 1.5805 | 2.8329 | 2.6461 | 2.6631 | 3.4347 | 2.5866 | O3 | 1.5805 | 2.8329 | 2.6631 | 2.6461 | 2.5866 | 3.4347 | O4 | 1.7311 | 2.6461 | 2.6631 | 2.6617 | 0.9666 | 3.0498 | O5 | 1.7311 | 2.6631 | 2.6461 | 2.6617 | 3.0498 | 0.9666 | H6 | 2.2255 | 3.4347 | 2.5866 | 0.9666 | 3.0498 | 3.6427 | H7 | 2.2255 | 2.5866 | 3.4347 | 3.0498 | 0.9666 | 3.6427 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 107.776 | Se1 | O5 | H7 | 107.776 | |
O2 | Se1 | O3 | 127.334 | O2 | Se1 | O4 | 105.988 | |
O2 | Se1 | O5 | 106.973 | O3 | Se1 | O4 | 106.973 | |
O3 | Se1 | O5 | 105.988 | O4 | Se1 | O5 | 100.488 |