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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 | -872.138091 |
| Energy at 298.15K | -872.145793 |
| HF Energy | -871.481959 |
| Nuclear repulsion energy | 193.421355 |
| 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 | 2249 | 2152 | ||||
| 2 | A1 | 2236 | 2139 | ||||
| 3 | A1 | 2219 | 2123 | ||||
| 4 | A1 | 969 | 927 | ||||
| 5 | A1 | 943 | 902 | ||||
| 6 | A1 | 902 | 863 | ||||
| 7 | A1 | 572 | 548 | ||||
| 8 | A1 | 400 | 383 | ||||
| 9 | A1 | 93 | 89 | ||||
| 10 | A2 | 2244 | 2148 | ||||
| 11 | A2 | 962 | 920 | ||||
| 12 | A2 | 712 | 682 | ||||
| 13 | A2 | 417 | 399 | ||||
| 14 | A2 | 91 | 87 | ||||
| 15 | B1 | 2250 | 2153 | ||||
| 16 | B1 | 2229 | 2133 | ||||
| 17 | B1 | 967 | 925 | ||||
| 18 | B1 | 601 | 575 | ||||
| 19 | B1 | 315 | 301 | ||||
| 20 | B1 | 107 | 102 | ||||
| 21 | B2 | 2247 | 2151 | ||||
| 22 | B2 | 2231 | 2135 | ||||
| 23 | B2 | 962 | 921 | ||||
| 24 | B2 | 888 | 850 | ||||
| 25 | B2 | 721 | 690 | ||||
| 26 | B2 | 474 | 454 | ||||
| 27 | B2 | 435 | 416 |
| A | B | C |
|---|---|---|
| 0.30118 | 0.06786 | 0.05876 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.916 |
| Si2 | 0.000 | 1.913 | -0.428 |
| Si3 | 0.000 | -1.913 | -0.428 |
| H4 | 1.202 | 0.000 | 1.787 |
| H5 | -1.202 | 0.000 | 1.787 |
| H6 | 0.000 | 3.150 | 0.389 |
| H7 | 0.000 | -3.150 | 0.389 |
| H8 | 1.203 | 1.916 | -1.295 |
| H9 | -1.203 | 1.916 | -1.295 |
| H10 | -1.203 | -1.916 | -1.295 |
| H11 | 1.203 | -1.916 | -1.295 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3384 | 2.3384 | 1.4850 | 1.4850 | 3.1932 | 3.1932 | 3.1628 | 3.1628 | 3.1628 | 3.1628 | Si2 | 2.3384 | 3.8270 | 3.1649 | 3.1649 | 1.4821 | 5.1287 | 1.4826 | 1.4826 | 4.1061 | 4.1061 | Si3 | 2.3384 | 3.8270 | 3.1649 | 3.1649 | 5.1287 | 1.4821 | 4.1061 | 4.1061 | 1.4826 | 1.4826 | H4 | 1.4850 | 3.1649 | 3.1649 | 2.4048 | 3.6496 | 3.6496 | 3.6288 | 4.3537 | 4.3537 | 3.6288 | H5 | 1.4850 | 3.1649 | 3.1649 | 2.4048 | 3.6496 | 3.6496 | 4.3537 | 3.6288 | 3.6288 | 4.3537 | H6 | 3.1932 | 1.4821 | 5.1287 | 3.6496 | 3.6496 | 6.2991 | 2.4096 | 2.4096 | 5.4718 | 5.4718 | H7 | 3.1932 | 5.1287 | 1.4821 | 3.6496 | 3.6496 | 6.2991 | 5.4718 | 5.4718 | 2.4096 | 2.4096 | H8 | 3.1628 | 1.4826 | 4.1061 | 3.6288 | 4.3537 | 2.4096 | 5.4718 | 2.4064 | 4.5244 | 3.8313 | H9 | 3.1628 | 1.4826 | 4.1061 | 4.3537 | 3.6288 | 2.4096 | 5.4718 | 2.4064 | 3.8313 | 4.5244 | H10 | 3.1628 | 4.1061 | 1.4826 | 4.3537 | 3.6288 | 5.4718 | 2.4096 | 4.5244 | 3.8313 | 2.4064 | H11 | 3.1628 | 4.1061 | 1.4826 | 3.6288 | 4.3537 | 5.4718 | 2.4096 | 3.8313 | 4.5244 | 2.4064 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.426 | S1 | S2 | H8 | 109.696 | |
| S1 | S2 | H9 | 109.696 | S1 | S3 | H7 | 111.426 | |
| S1 | S3 | H10 | 109.696 | S1 | S3 | H11 | 109.696 | |
| S2 | S1 | S3 | 109.829 | S2 | S1 | H4 | 109.715 | |
| S2 | S1 | H5 | 109.715 | S3 | S1 | H4 | 109.715 | |
| S3 | S1 | H5 | 109.715 | H4 | S1 | H5 | 108.126 | |
| H6 | S2 | H8 | 108.734 | H6 | S2 | H9 | 108.734 | |
| H7 | S3 | H10 | 108.734 | H7 | S3 | H11 | 108.734 | |
| H8 | S2 | H9 | 108.496 | H10 | S3 | H11 | 108.496 |