Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -2701.235426 |
Energy at 298.15K | -2701.237754 |
HF Energy | -2700.267975 |
Nuclear repulsion energy | 448.961090 |
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 | 3767 | 3628 | ||||
2 | A | 1099 | 1059 | ||||
3 | A | 951 | 916 | ||||
4 | A | 683 | 657 | ||||
5 | A | 355 | 342 | ||||
6 | A | 322 | 310 | ||||
7 | A | 260 | 250 | ||||
8 | A | 173 | 166 | ||||
9 | B | 3763 | 3625 | ||||
10 | B | 1141 | 1099 | ||||
11 | B | 1029 | 991 | ||||
12 | B | 701 | 675 | ||||
13 | B | 359 | 345 | ||||
14 | B | 333 | 321 | ||||
15 | B | 268 | 258 |
A | B | C |
---|---|---|
0.13797 | 0.13121 | 0.12737 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.137 |
O2 | 0.000 | 1.442 | 0.850 |
O3 | 0.000 | -1.442 | 0.850 |
O4 | 1.357 | 0.014 | -1.003 |
O5 | -1.357 | -0.014 | -1.003 |
H6 | 1.606 | -0.923 | -1.110 |
H7 | -1.606 | 0.923 | -1.110 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.6085 | 1.6085 | 1.7723 | 1.7723 | 2.2328 | 2.2328 | O2 | 1.6085 | 2.8837 | 2.7044 | 2.7190 | 3.4660 | 2.5862 | O3 | 1.6085 | 2.8837 | 2.7190 | 2.7044 | 2.5862 | 3.4660 | O4 | 1.7723 | 2.7044 | 2.7190 | 2.7146 | 0.9753 | 3.1013 | O5 | 1.7723 | 2.7190 | 2.7044 | 2.7146 | 3.1013 | 0.9753 | H6 | 2.2328 | 3.4660 | 2.5862 | 0.9753 | 3.1013 | 3.7046 | H7 | 2.2328 | 2.5862 | 3.4660 | 3.1013 | 0.9753 | 3.7046 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 104.975 | Se1 | O5 | H7 | 104.975 | |
O2 | Se1 | O3 | 127.377 | O2 | Se1 | O4 | 106.144 | |
O2 | Se1 | O5 | 106.977 | O3 | Se1 | O4 | 106.977 | |
O3 | Se1 | O5 | 106.144 | O4 | Se1 | O5 | 99.962 |