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 | -2687.729463 |
Energy at 298.15K | -2687.731759 |
HF Energy | -2687.239882 |
Nuclear repulsion energy | 447.717662 |
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 | 3665 | 3449 | 13.52 | |||
2 | A | 1089 | 1025 | 105.57 | |||
3 | A | 954 | 898 | 39.41 | |||
4 | A | 776 | 731 | 62.03 | |||
5 | A | 380 | 358 | 79.69 | |||
6 | A | 324 | 305 | 54.82 | |||
7 | A | 261 | 246 | 6.14 | |||
8 | A | 156 | 147 | 59.95 | |||
9 | B | 3662 | 3447 | 226.06 | |||
10 | B | 1109 | 1044 | 66.08 | |||
11 | B | 1017 | 957 | 21.14 | |||
12 | B | 797 | 750 | 156.40 | |||
13 | B | 360 | 339 | 70.71 | |||
14 | B | 309 | 291 | 79.45 | |||
15 | B | 217 | 205 | 243.53 |
A | B | C |
---|---|---|
0.13862 | 0.13171 | 0.12503 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.116 |
O2 | 0.000 | 1.432 | 0.912 |
O3 | 0.000 | -1.432 | 0.912 |
O4 | 1.295 | -0.063 | -1.044 |
O5 | -1.295 | 0.063 | -1.044 |
H6 | 1.895 | -0.836 | -0.924 |
H7 | -1.895 | 0.836 | -0.924 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.6384 | 1.6384 | 1.7397 | 1.7397 | 2.3179 | 2.3179 | O2 | 1.6384 | 2.8639 | 2.7819 | 2.7160 | 3.4796 | 2.7054 | O3 | 1.6384 | 2.8639 | 2.7160 | 2.7819 | 2.7054 | 3.4796 | O4 | 1.7397 | 2.7819 | 2.7160 | 2.5925 | 0.9858 | 3.3163 | O5 | 1.7397 | 2.7160 | 2.7819 | 2.5925 | 3.3163 | 0.9858 | H6 | 2.3179 | 3.4796 | 2.7054 | 0.9858 | 3.3163 | 4.1426 | H7 | 2.3179 | 2.7054 | 3.4796 | 3.3163 | 0.9858 | 4.1426 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 113.625 | Se1 | O5 | H7 | 113.625 | |
O2 | Se1 | O3 | 121.860 | O2 | Se1 | O4 | 110.846 | |
O2 | Se1 | O5 | 106.992 | O3 | Se1 | O4 | 106.992 | |
O3 | Se1 | O5 | 110.846 | O4 | Se1 | O5 | 96.339 |