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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -489.692463 |
Energy at 298.15K | |
HF Energy | -489.155729 |
Nuclear repulsion energy | 117.803367 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2369 | 2298 | ||||
2 | A1 | 1015 | 984 | ||||
3 | A1 | 867 | 841 | ||||
4 | A1 | 324 | 315 | ||||
5 | A2 | 769 | 746 | ||||
6 | B1 | 2378 | 2306 | ||||
7 | B1 | 738 | 716 | ||||
8 | B2 | 1030 | 999 | ||||
9 | B2 | 920 | 892 |
A | B | C |
---|---|---|
0.80868 | 0.25248 | 0.20674 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.452 |
F2 | 0.000 | 1.295 | -0.490 |
F3 | 0.000 | -1.295 | -0.490 |
H4 | 1.227 | 0.000 | 1.248 |
H5 | -1.227 | 0.000 | 1.248 |
Si1 | F2 | F3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.6016 | 1.6016 | 1.4630 | 1.4630 | F2 | 1.6016 | 2.5902 | 2.4911 | 2.4911 | F3 | 1.6016 | 2.5902 | 2.4911 | 2.4911 | H4 | 1.4630 | 2.4911 | 2.4911 | 2.4547 | H5 | 1.4630 | 2.4911 | 2.4911 | 2.4547 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 107.928 | F2 | Si1 | H4 | 108.673 | |
F2 | Si1 | H5 | 108.673 | F3 | Si1 | H4 | 108.673 | |
F3 | Si1 | H5 | 108.673 | H4 | Si1 | H5 | 114.056 |