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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 | -871.682555 |
| Energy at 298.15K | -871.690243 |
| HF Energy | -871.385679 |
| Nuclear repulsion energy | 192.196625 |
| 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 | 2267 | 2146 | 167.30 | |||
| 2 | A1 | 2252 | 2131 | 19.55 | |||
| 3 | A1 | 2233 | 2113 | 94.31 | |||
| 4 | A1 | 966 | 914 | 73.70 | |||
| 5 | A1 | 943 | 893 | 11.10 | |||
| 6 | A1 | 911 | 862 | 190.45 | |||
| 7 | A1 | 584 | 553 | 8.21 | |||
| 8 | A1 | 403 | 381 | 0.83 | |||
| 9 | A1 | 101 | 96 | 1.60 | |||
| 10 | A2 | 2263 | 2142 | 0.00 | |||
| 11 | A2 | 955 | 904 | 0.00 | |||
| 12 | A2 | 727 | 689 | 0.00 | |||
| 13 | A2 | 431 | 408 | 0.00 | |||
| 14 | A2 | 75 | 71 | 0.00 | |||
| 15 | B1 | 2267 | 2146 | 293.38 | |||
| 16 | B1 | 2245 | 2125 | 36.32 | |||
| 17 | B1 | 959 | 907 | 83.59 | |||
| 18 | B1 | 617 | 584 | 10.02 | |||
| 19 | B1 | 322 | 305 | 22.91 | |||
| 20 | B1 | 97 | 92 | 0.05 | |||
| 21 | B2 | 2265 | 2144 | 89.22 | |||
| 22 | B2 | 2247 | 2127 | 118.54 | |||
| 23 | B2 | 957 | 906 | 33.90 | |||
| 24 | B2 | 902 | 853 | 314.33 | |||
| 25 | B2 | 751 | 710 | 319.03 | |||
| 26 | B2 | 485 | 459 | 4.10 | |||
| 27 | B2 | 452 | 428 | 23.72 |
| A | B | C |
|---|---|---|
| 0.31095 | 0.06574 | 0.05755 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.889 |
| Si2 | 0.000 | 1.945 | -0.418 |
| Si3 | 0.000 | -1.945 | -0.418 |
| H4 | 1.207 | 0.000 | 1.774 |
| H5 | -1.207 | 0.000 | 1.774 |
| H6 | 0.000 | 3.166 | 0.441 |
| H7 | 0.000 | -3.166 | 0.441 |
| H8 | 1.211 | 1.977 | -1.292 |
| H9 | -1.211 | 1.977 | -1.292 |
| H10 | -1.211 | -1.977 | -1.292 |
| H11 | 1.211 | -1.977 | -1.292 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3433 | 2.3433 | 1.4969 | 1.4969 | 3.1974 | 3.1974 | 3.1835 | 3.1835 | 3.1835 | 3.1835 | Si2 | 2.3433 | 3.8895 | 3.1694 | 3.1694 | 1.4932 | 5.1824 | 1.4938 | 1.4938 | 4.1968 | 4.1968 | Si3 | 2.3433 | 3.8895 | 3.1694 | 3.1694 | 5.1824 | 1.4932 | 4.1968 | 4.1968 | 1.4938 | 1.4938 | H4 | 1.4969 | 3.1694 | 3.1694 | 2.4145 | 3.6410 | 3.6410 | 3.6486 | 4.3772 | 4.3772 | 3.6486 | H5 | 1.4969 | 3.1694 | 3.1694 | 2.4145 | 3.6410 | 3.6410 | 4.3772 | 3.6486 | 3.6486 | 4.3772 | H6 | 3.1974 | 1.4932 | 5.1824 | 3.6410 | 3.6410 | 6.3318 | 2.4257 | 2.4257 | 5.5609 | 5.5609 | H7 | 3.1974 | 5.1824 | 1.4932 | 3.6410 | 3.6410 | 6.3318 | 5.5609 | 5.5609 | 2.4257 | 2.4257 | H8 | 3.1835 | 1.4938 | 4.1968 | 3.6486 | 4.3772 | 2.4257 | 5.5609 | 2.4218 | 4.6373 | 3.9546 | H9 | 3.1835 | 1.4938 | 4.1968 | 4.3772 | 3.6486 | 2.4257 | 5.5609 | 2.4218 | 3.9546 | 4.6373 | H10 | 3.1835 | 4.1968 | 1.4938 | 4.3772 | 3.6486 | 5.5609 | 2.4257 | 4.6373 | 3.9546 | 2.4218 | H11 | 3.1835 | 4.1968 | 1.4938 | 3.6486 | 4.3772 | 5.5609 | 2.4257 | 3.9546 | 4.6373 | 2.4218 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.956 | S1 | S2 | H8 | 110.155 | |
| S1 | S2 | H9 | 110.155 | S1 | S3 | H7 | 110.956 | |
| S1 | S3 | H10 | 110.155 | S1 | S3 | H11 | 110.155 | |
| S2 | S1 | S3 | 112.180 | S2 | S1 | H4 | 109.258 | |
| S2 | S1 | H5 | 109.258 | S3 | S1 | H4 | 109.258 | |
| S3 | S1 | H5 | 109.258 | H4 | S1 | H5 | 107.516 | |
| H6 | S2 | H8 | 108.598 | H6 | S2 | H9 | 108.598 | |
| H7 | S3 | H10 | 108.598 | H7 | S3 | H11 | 108.598 | |
| H8 | S2 | H9 | 108.312 | H10 | S3 | H11 | 108.312 |