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 | -2698.927139 |
Energy at 298.15K | -2698.929564 |
HF Energy | -2698.043544 |
Nuclear repulsion energy | 451.438535 |
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 | 3804 | 3562 | 33.89 | |||
2 | A | 1091 | 1022 | 102.07 | |||
3 | A | 1038 | 972 | 47.71 | |||
4 | A | 704 | 659 | 82.31 | |||
5 | A | 371 | 347 | 83.78 | |||
6 | A | 333 | 312 | 9.00 | |||
7 | A | 264 | 248 | 0.89 | |||
8 | A | 173 | 162 | 84.69 | |||
9 | B | 3800 | 3559 | 209.36 | |||
10 | B | 1163 | 1089 | 148.05 | |||
11 | B | 1085 | 1016 | 86.66 | |||
12 | B | 718 | 673 | 159.12 | |||
13 | B | 369 | 346 | 91.82 | |||
14 | B | 338 | 317 | 39.66 | |||
15 | B | 286 | 268 | 35.66 |
A | B | C |
---|---|---|
0.13967 | 0.13214 | 0.12926 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.133 |
O2 | 0.000 | 1.432 | 0.853 |
O3 | 0.000 | -1.432 | 0.853 |
O4 | 1.346 | 0.006 | -0.999 |
O5 | -1.346 | -0.006 | -0.999 |
H6 | 1.602 | -0.928 | -1.094 |
H7 | -1.602 | 0.928 | -1.094 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.6028 | 1.6028 | 1.7584 | 1.7584 | 2.2206 | 2.2206 | O2 | 1.6028 | 2.8636 | 2.6968 | 2.7036 | 3.4531 | 2.5709 | O3 | 1.6028 | 2.8636 | 2.7036 | 2.6968 | 2.5709 | 3.4531 | O4 | 1.7584 | 2.6968 | 2.7036 | 2.6914 | 0.9735 | 3.0896 | O5 | 1.7584 | 2.7036 | 2.6968 | 2.6914 | 3.0896 | 0.9735 | H6 | 2.2206 | 3.4531 | 2.5709 | 0.9735 | 3.0896 | 3.7024 | H7 | 2.2206 | 2.5709 | 3.4531 | 3.0896 | 0.9735 | 3.7024 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 105.096 | Se1 | O5 | H7 | 105.096 | |
O2 | Se1 | O3 | 126.591 | O2 | Se1 | O4 | 106.617 | |
O2 | Se1 | O5 | 107.010 | O3 | Se1 | O4 | 107.010 | |
O3 | Se1 | O5 | 106.617 | O4 | Se1 | O5 | 99.870 |