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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 | -871.939942 |
| Energy at 298.15K | -871.947724 |
| HF Energy | -871.451723 |
| Nuclear repulsion energy | 191.936649 |
| 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 | 2257 | 2138 | 149.08 | |||
| 2 | A1 | 2247 | 2129 | 18.39 | |||
| 3 | A1 | 2227 | 2110 | 82.81 | |||
| 4 | A1 | 971 | 920 | 83.43 | |||
| 5 | A1 | 949 | 900 | 12.82 | |||
| 6 | A1 | 913 | 866 | 212.53 | |||
| 7 | A1 | 584 | 553 | 9.41 | |||
| 8 | A1 | 395 | 375 | 0.87 | |||
| 9 | A1 | 101 | 95 | 1.85 | |||
| 10 | A2 | 2253 | 2135 | 0.00 | |||
| 11 | A2 | 961 | 910 | 0.00 | |||
| 12 | A2 | 730 | 691 | 0.00 | |||
| 13 | A2 | 438 | 415 | 0.00 | |||
| 14 | A2 | 86 | 82 | 0.00 | |||
| 15 | B1 | 2258 | 2139 | 262.71 | |||
| 16 | B1 | 2236 | 2119 | 30.20 | |||
| 17 | B1 | 965 | 914 | 91.06 | |||
| 18 | B1 | 615 | 583 | 12.22 | |||
| 19 | B1 | 329 | 311 | 28.05 | |||
| 20 | B1 | 104 | 98 | 0.10 | |||
| 21 | B2 | 2255 | 2137 | 83.51 | |||
| 22 | B2 | 2242 | 2124 | 103.36 | |||
| 23 | B2 | 962 | 912 | 36.92 | |||
| 24 | B2 | 904 | 857 | 343.90 | |||
| 25 | B2 | 745 | 706 | 343.38 | |||
| 26 | B2 | 477 | 452 | 9.39 | |||
| 27 | B2 | 452 | 428 | 22.93 |
| A | B | C |
|---|---|---|
| 0.30814 | 0.06546 | 0.05720 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.898 |
| Si2 | 0.000 | 1.951 | -0.422 |
| Si3 | 0.000 | -1.951 | -0.422 |
| H4 | 1.202 | 0.000 | 1.773 |
| H5 | -1.202 | 0.000 | 1.773 |
| H6 | 0.000 | 3.164 | 0.429 |
| H7 | 0.000 | -3.164 | 0.429 |
| H8 | 1.204 | 1.975 | -1.289 |
| H9 | -1.204 | 1.975 | -1.289 |
| H10 | -1.204 | -1.975 | -1.289 |
| H11 | 1.204 | -1.975 | -1.289 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3556 | 2.3556 | 1.4862 | 1.4862 | 3.1989 | 3.1989 | 3.1831 | 3.1831 | 3.1831 | 3.1831 | Si2 | 2.3556 | 3.9010 | 3.1729 | 3.1729 | 1.4828 | 5.1852 | 1.4833 | 1.4833 | 4.1962 | 4.1962 | Si3 | 2.3556 | 3.9010 | 3.1729 | 3.1729 | 5.1852 | 1.4828 | 4.1962 | 4.1962 | 1.4833 | 1.4833 | H4 | 1.4862 | 3.1729 | 3.1729 | 2.4038 | 3.6416 | 3.6416 | 3.6430 | 4.3656 | 4.3656 | 3.6430 | H5 | 1.4862 | 3.1729 | 3.1729 | 2.4038 | 3.6416 | 3.6416 | 4.3656 | 3.6430 | 3.6430 | 4.3656 | H6 | 3.1989 | 1.4828 | 5.1852 | 3.6416 | 3.6416 | 6.3286 | 2.4115 | 2.4115 | 5.5508 | 5.5508 | H7 | 3.1989 | 5.1852 | 1.4828 | 3.6416 | 3.6416 | 6.3286 | 5.5508 | 5.5508 | 2.4115 | 2.4115 | H8 | 3.1831 | 1.4833 | 4.1962 | 3.6430 | 4.3656 | 2.4115 | 5.5508 | 2.4077 | 4.6257 | 3.9497 | H9 | 3.1831 | 1.4833 | 4.1962 | 4.3656 | 3.6430 | 2.4115 | 5.5508 | 2.4077 | 3.9497 | 4.6257 | H10 | 3.1831 | 4.1962 | 1.4833 | 4.3656 | 3.6430 | 5.5508 | 2.4115 | 4.6257 | 3.9497 | 2.4077 | H11 | 3.1831 | 4.1962 | 1.4833 | 3.6430 | 4.3656 | 5.5508 | 2.4115 | 3.9497 | 4.6257 | 2.4077 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.838 | S1 | S2 | H8 | 109.938 | |
| S1 | S2 | H9 | 109.938 | S1 | S3 | H7 | 110.838 | |
| S1 | S3 | H10 | 109.938 | S1 | S3 | H11 | 109.938 | |
| S2 | S1 | S3 | 111.794 | S2 | S1 | H4 | 109.258 | |
| S2 | S1 | H5 | 109.258 | S3 | S1 | H4 | 109.258 | |
| S3 | S1 | H5 | 109.258 | H4 | S1 | H5 | 107.934 | |
| H6 | S2 | H8 | 108.785 | H6 | S2 | H9 | 108.785 | |
| H7 | S3 | H10 | 108.785 | H7 | S3 | H11 | 108.785 | |
| H8 | S2 | H9 | 108.506 | H10 | S3 | H11 | 108.506 |