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 | -2699.366312 |
Energy at 298.15K | -2699.368890 |
HF Energy | -2698.295872 |
Nuclear repulsion energy | 458.358473 |
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 | 3794 | 3584 | 48.99 | |||
2 | A | 1105 | 1043 | 93.80 | |||
3 | A | 1058 | 1000 | 37.46 | |||
4 | A | 751 | 709 | 79.02 | |||
5 | A | 372 | 352 | 76.88 | |||
6 | A | 349 | 330 | 0.61 | |||
7 | A | 278 | 262 | 0.61 | |||
8 | A | 182 | 172 | 82.43 | |||
9 | B | 3790 | 3579 | 235.29 | |||
10 | B | 1185 | 1119 | 141.95 | |||
11 | B | 1108 | 1047 | 81.96 | |||
12 | B | 757 | 715 | 148.44 | |||
13 | B | 375 | 355 | 72.59 | |||
14 | B | 361 | 341 | 42.49 | |||
15 | B | 297 | 281 | 30.47 |
A | B | C |
---|---|---|
0.14376 | 0.13753 | 0.13254 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.133 |
O2 | 0.000 | 1.417 | 0.833 |
O3 | 0.000 | -1.417 | 0.833 |
O4 | 1.327 | 0.035 | -0.971 |
O5 | -1.327 | -0.035 | -0.971 |
H6 | 1.565 | -0.889 | -1.147 |
H7 | -1.565 | 0.889 | -1.147 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.5810 | 1.5810 | 1.7267 | 1.7267 | 2.2081 | 2.2081 | O2 | 1.5810 | 2.8349 | 2.6320 | 2.6695 | 3.4185 | 2.5784 | O3 | 1.5810 | 2.8349 | 2.6695 | 2.6320 | 2.5784 | 3.4185 | O4 | 1.7267 | 2.6320 | 2.6695 | 2.6553 | 0.9697 | 3.0205 | O5 | 1.7267 | 2.6695 | 2.6320 | 2.6553 | 3.0205 | 0.9697 | H6 | 2.2081 | 3.4185 | 2.5784 | 0.9697 | 3.0205 | 3.5991 | H7 | 2.2081 | 2.5784 | 3.4185 | 3.0205 | 0.9697 | 3.5991 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 106.551 | Se1 | O5 | H7 | 106.551 | |
O2 | Se1 | O3 | 127.421 | O2 | Se1 | O4 | 105.368 | |
O2 | Se1 | O5 | 107.538 | O3 | Se1 | O4 | 107.538 | |
O3 | Se1 | O5 | 105.368 | O4 | Se1 | O5 | 100.511 |