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 | -291.437966 |
Energy at 298.15K | -291.438139 |
HF Energy | -291.260841 |
Nuclear repulsion energy | 21.311247 |
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 | 2262 | 2201 | ||||
2 | A1 | 1618 | 1574 | ||||
3 | A1 | 957 | 932 | ||||
4 | A1 | 689 | 670 | ||||
5 | A2 | 853 | 831 | ||||
6 | B1 | 1638 | 1594 | ||||
7 | B1 | 873 | 850 | ||||
8 | B2 | 2265 | 2205 | ||||
9 | B2 | 753 | 733 |
A | B | C |
---|---|---|
2.31314 | 1.90534 | 1.64736 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.000 |
H2 | 0.000 | 1.210 | 0.856 |
H3 | 0.000 | -1.210 | 0.856 |
H4 | -1.210 | 0.000 | -0.856 |
H5 | 1.210 | 0.000 | -0.856 |
Si1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.4819 | 1.4819 | 1.4818 | 1.4818 | H2 | 1.4819 | 2.4200 | 2.4199 | 2.4199 | H3 | 1.4819 | 2.4200 | 2.4199 | 2.4199 | H4 | 1.4818 | 2.4199 | 2.4199 | 2.4198 | H5 | 1.4818 | 2.4199 | 2.4199 | 2.4198 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 109.471 | H2 | Si1 | D4 | 109.471 | |
H2 | Si1 | D5 | 109.471 | H3 | Si1 | D4 | 109.471 | |
H3 | Si1 | D5 | 109.471 | D4 | Si1 | D5 | 109.471 |