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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1209.173954 |
Energy at 298.15K | -1209.176417 |
HF Energy | -1209.022179 |
Nuclear repulsion energy | 180.231813 |
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 | 2301 | 2221 | 60.42 | |||
2 | A1 | 954 | 920 | 176.56 | |||
3 | A1 | 448 | 433 | 34.48 | |||
4 | A1 | 165 | 159 | 7.81 | |||
5 | A2 | 701 | 677 | 0.00 | |||
6 | B1 | 2325 | 2244 | 87.37 | |||
7 | B1 | 573 | 553 | 52.07 | |||
8 | B2 | 888 | 857 | 337.98 | |||
9 | B2 | 508 | 491 | 88.34 |
A | B | C |
---|---|---|
0.42301 | 0.07395 | 0.06444 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.816 |
H2 | -1.242 | 0.000 | 1.616 |
H3 | 1.242 | 0.000 | 1.616 |
Cl4 | 0.000 | 1.793 | -0.431 |
Cl5 | 0.000 | -1.793 | -0.431 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4775 | 1.4775 | 2.1843 | 2.1843 | H2 | 1.4775 | 2.4844 | 2.9916 | 2.9916 | H3 | 1.4775 | 2.4844 | 2.9916 | 2.9916 | Cl4 | 2.1843 | 2.9916 | 2.9916 | 3.5862 | Cl5 | 2.1843 | 2.9916 | 2.9916 | 3.5862 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 114.441 | H2 | Si1 | Cl4 | 108.010 | |
H2 | Si1 | Cl5 | 108.010 | H3 | Si1 | Cl4 | 108.010 | |
H3 | Si1 | Cl5 | 108.010 | Cl4 | Si1 | Cl5 | 110.350 |