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 | -2701.814838 |
Energy at 298.15K | -2701.817366 |
HF Energy | -2700.500806 |
Nuclear repulsion energy | 458.398377 |
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 | 3792 | 3600 | 37.40 | |||
2 | A | 1095 | 1039 | 89.32 | |||
3 | A | 1041 | 988 | 43.39 | |||
4 | A | 732 | 695 | 83.68 | |||
5 | A | 375 | 356 | 63.70 | |||
6 | A | 344 | 326 | 10.54 | |||
7 | A | 278 | 264 | 2.75 | |||
8 | A | 172 | 163 | 84.00 | |||
9 | B | 3788 | 3596 | 252.92 | |||
10 | B | 1162 | 1104 | 141.47 | |||
11 | B | 1089 | 1034 | 78.04 | |||
12 | B | 743 | 706 | 161.83 | |||
13 | B | 377 | 358 | 68.46 | |||
14 | B | 352 | 334 | 42.51 | |||
15 | B | 281 | 267 | 39.68 |
A | B | C |
---|---|---|
0.14380 | 0.13675 | 0.13314 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.127 |
O2 | 0.000 | 1.408 | 0.844 |
O3 | 0.000 | -1.408 | 0.844 |
O4 | 1.327 | 0.012 | -0.979 |
O5 | -1.327 | -0.012 | -0.979 |
H6 | 1.602 | -0.912 | -1.076 |
H7 | -1.602 | 0.912 | -1.076 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.5803 | 1.5803 | 1.7271 | 1.7271 | 2.2010 | 2.2010 | O2 | 1.5803 | 2.8159 | 2.6518 | 2.6645 | 3.4109 | 2.5494 | O3 | 1.5803 | 2.8159 | 2.6645 | 2.6518 | 2.5494 | 3.4109 | O4 | 1.7271 | 2.6518 | 2.6645 | 2.6544 | 0.9687 | 3.0662 | O5 | 1.7271 | 2.6645 | 2.6518 | 2.6544 | 3.0662 | 0.9687 | H6 | 2.2010 | 3.4109 | 2.5494 | 0.9687 | 3.0662 | 3.6873 | H7 | 2.2010 | 2.5494 | 3.4109 | 3.0662 | 0.9687 | 3.6873 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 106.016 | Se1 | O5 | H7 | 106.016 | |
O2 | Se1 | O3 | 125.992 | O2 | Se1 | O4 | 106.521 | |
O2 | Se1 | O5 | 107.261 | O3 | Se1 | O4 | 107.261 | |
O3 | Se1 | O5 | 106.521 | O4 | Se1 | O5 | 100.432 |