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 | -2688.160037 |
Energy at 298.15K | -2688.162339 |
HF Energy | -2687.516623 |
Nuclear repulsion energy | 445.248072 |
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 | 3464 | 3329 | 19.11 | |||
2 | A | 1082 | 1040 | 71.92 | |||
3 | A | 960 | 922 | 49.80 | |||
4 | A | 726 | 698 | 53.26 | |||
5 | A | 346 | 332 | 114.95 | |||
6 | A | 316 | 304 | 0.28 | |||
7 | A | 252 | 242 | 9.83 | |||
8 | A | 181 | 174 | 89.88 | |||
9 | B | 3463 | 3328 | 83.85 | |||
10 | B | 1132 | 1088 | 102.21 | |||
11 | B | 1044 | 1003 | 40.20 | |||
12 | B | 757 | 727 | 138.09 | |||
13 | B | 351 | 338 | 102.98 | |||
14 | B | 326 | 314 | 46.36 | |||
15 | B | 255 | 245 | 44.46 |
A | B | C |
---|---|---|
0.13822 | 0.12856 | 0.12430 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.137 |
O2 | 0.000 | 1.470 | 0.846 |
O3 | 0.000 | -1.470 | 0.846 |
O4 | 1.358 | -0.003 | -1.001 |
O5 | -1.358 | 0.003 | -1.001 |
H6 | 1.678 | -0.946 | -1.095 |
H7 | -1.678 | 0.946 | -1.095 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.6320 | 1.6320 | 1.7717 | 1.7717 | 2.2865 | 2.2865 | O2 | 1.6320 | 2.9405 | 2.7246 | 2.7214 | 3.5241 | 2.6186 | O3 | 1.6320 | 2.9405 | 2.7214 | 2.7246 | 2.6186 | 3.5241 | O4 | 1.7717 | 2.7246 | 2.7214 | 2.7160 | 1.0000 | 3.1820 | O5 | 1.7717 | 2.7214 | 2.7246 | 2.7160 | 3.1820 | 1.0000 | H6 | 2.2865 | 3.5241 | 2.6186 | 1.0000 | 3.1820 | 3.8519 | H7 | 2.2865 | 2.6186 | 3.5241 | 3.1820 | 1.0000 | 3.8519 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 107.905 | Se1 | O5 | H7 | 107.905 | |
O2 | Se1 | O3 | 128.547 | O2 | Se1 | O4 | 106.279 | |
O2 | Se1 | O5 | 106.096 | O3 | Se1 | O4 | 106.096 | |
O3 | Se1 | O5 | 106.279 | O4 | Se1 | O5 | 100.080 |