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 | -2699.373852 |
Energy at 298.15K | -2699.376465 |
HF Energy | -2698.297876 |
Nuclear repulsion energy | 459.870120 |
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 | 3845 | 3643 | 42.36 | |||
2 | A | 1124 | 1064 | 86.33 | |||
3 | A | 1032 | 978 | 47.82 | |||
4 | A | 772 | 731 | 67.47 | |||
5 | A | 377 | 357 | 81.49 | |||
6 | A | 349 | 331 | 0.86 | |||
7 | A | 283 | 268 | 1.95 | |||
8 | A | 185 | 175 | 85.14 | |||
9 | B | 3841 | 3639 | 229.00 | |||
10 | B | 1180 | 1118 | 143.40 | |||
11 | B | 1106 | 1048 | 69.08 | |||
12 | B | 781 | 740 | 140.61 | |||
13 | B | 380 | 360 | 83.20 | |||
14 | B | 363 | 344 | 38.64 | |||
15 | B | 297 | 281 | 34.24 |
A | B | C |
---|---|---|
0.14505 | 0.13814 | 0.13348 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.130 |
O2 | 0.000 | 1.413 | 0.833 |
O3 | 0.000 | -1.413 | 0.833 |
O4 | 1.320 | 0.027 | -0.967 |
O5 | -1.320 | -0.027 | -0.967 |
H6 | 1.578 | -0.889 | -1.136 |
H7 | -1.578 | 0.889 | -1.136 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.5786 | 1.5786 | 1.7168 | 1.7168 | 2.2093 | 2.2093 | O2 | 1.5786 | 2.8265 | 2.6282 | 2.6567 | 3.4155 | 2.5773 | O3 | 1.5786 | 2.8265 | 2.6567 | 2.6282 | 2.5773 | 3.4155 | O4 | 1.7168 | 2.6282 | 2.6567 | 2.6413 | 0.9656 | 3.0283 | O5 | 1.7168 | 2.6567 | 2.6282 | 2.6413 | 3.0283 | 0.9656 | H6 | 2.2093 | 3.4155 | 2.5773 | 0.9656 | 3.0283 | 3.6215 | H7 | 2.2093 | 2.5773 | 3.4155 | 3.0283 | 0.9656 | 3.6215 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 107.575 | Se1 | O5 | H7 | 107.575 | |
O2 | Se1 | O3 | 127.073 | O2 | Se1 | O4 | 105.714 | |
O2 | Se1 | O5 | 107.376 | O3 | Se1 | O4 | 107.376 | |
O3 | Se1 | O5 | 105.714 | O4 | Se1 | O5 | 100.572 |