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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 | -871.722770 |
| Energy at 298.15K | -871.730603 |
| HF Energy | -871.397488 |
| Nuclear repulsion energy | 193.354324 |
| 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 | 2338 | 2184 | 183.82 | |||
| 2 | A1 | 2323 | 2171 | 22.95 | |||
| 3 | A1 | 2301 | 2150 | 96.10 | |||
| 4 | A1 | 1002 | 936 | 85.86 | |||
| 5 | A1 | 977 | 912 | 15.24 | |||
| 6 | A1 | 942 | 880 | 221.05 | |||
| 7 | A1 | 596 | 557 | 9.31 | |||
| 8 | A1 | 409 | 382 | 0.84 | |||
| 9 | A1 | 101 | 94 | 1.69 | |||
| 10 | A2 | 2333 | 2180 | 0.00 | |||
| 11 | A2 | 991 | 926 | 0.00 | |||
| 12 | A2 | 744 | 695 | 0.00 | |||
| 13 | A2 | 435 | 406 | 0.00 | |||
| 14 | A2 | 83 | 77 | 0.00 | |||
| 15 | B1 | 2338 | 2185 | 322.57 | |||
| 16 | B1 | 2314 | 2162 | 40.18 | |||
| 17 | B1 | 995 | 930 | 101.19 | |||
| 18 | B1 | 628 | 587 | 11.19 | |||
| 19 | B1 | 322 | 301 | 25.71 | |||
| 20 | B1 | 105 | 98 | 0.08 | |||
| 21 | B2 | 2336 | 2183 | 99.95 | |||
| 22 | B2 | 2318 | 2166 | 120.90 | |||
| 23 | B2 | 992 | 927 | 42.49 | |||
| 24 | B2 | 932 | 871 | 366.93 | |||
| 25 | B2 | 765 | 715 | 338.23 | |||
| 26 | B2 | 491 | 459 | 4.94 | |||
| 27 | B2 | 457 | 427 | 26.13 |
| A | B | C |
|---|---|---|
| 0.31369 | 0.06644 | 0.05810 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.889 |
| Si2 | 0.000 | 1.936 | -0.418 |
| Si3 | 0.000 | -1.936 | -0.418 |
| H4 | 1.196 | 0.000 | 1.760 |
| H5 | -1.196 | 0.000 | 1.760 |
| H6 | 0.000 | 3.146 | 0.428 |
| H7 | 0.000 | -3.146 | 0.428 |
| H8 | 1.198 | 1.960 | -1.281 |
| H9 | -1.198 | 1.960 | -1.281 |
| H10 | -1.198 | -1.960 | -1.281 |
| H11 | 1.198 | -1.960 | -1.281 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3351 | 2.3351 | 1.4800 | 1.4800 | 3.1791 | 3.1791 | 3.1596 | 3.1596 | 3.1596 | 3.1596 | Si2 | 2.3351 | 3.8711 | 3.1497 | 3.1497 | 1.4761 | 5.1510 | 1.4767 | 1.4767 | 4.1661 | 4.1661 | Si3 | 2.3351 | 3.8711 | 3.1497 | 3.1497 | 5.1510 | 1.4761 | 4.1661 | 4.1661 | 1.4767 | 1.4767 | H4 | 1.4800 | 3.1497 | 3.1497 | 2.3921 | 3.6195 | 3.6195 | 3.6181 | 4.3383 | 4.3383 | 3.6181 | H5 | 1.4800 | 3.1497 | 3.1497 | 2.3921 | 3.6195 | 3.6195 | 4.3383 | 3.6181 | 3.6181 | 4.3383 | H6 | 3.1791 | 1.4761 | 5.1510 | 3.6195 | 3.6195 | 6.2911 | 2.3998 | 2.3998 | 5.5156 | 5.5156 | H7 | 3.1791 | 5.1510 | 1.4761 | 3.6195 | 3.6195 | 6.2911 | 5.5156 | 5.5156 | 2.3998 | 2.3998 | H8 | 3.1596 | 1.4767 | 4.1661 | 3.6181 | 4.3383 | 2.3998 | 5.5156 | 2.3957 | 4.5943 | 3.9203 | H9 | 3.1596 | 1.4767 | 4.1661 | 4.3383 | 3.6181 | 2.3998 | 5.5156 | 2.3957 | 3.9203 | 4.5943 | H10 | 3.1596 | 4.1661 | 1.4767 | 4.3383 | 3.6181 | 5.5156 | 2.3998 | 4.5943 | 3.9203 | 2.3957 | H11 | 3.1596 | 4.1661 | 1.4767 | 3.6181 | 4.3383 | 5.5156 | 2.3998 | 3.9203 | 4.5943 | 2.3957 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.045 | S1 | S2 | H8 | 109.924 | |
| S1 | S2 | H9 | 109.924 | S1 | S3 | H7 | 111.045 | |
| S1 | S3 | H10 | 109.924 | S1 | S3 | H11 | 109.924 | |
| S2 | S1 | S3 | 111.972 | S2 | S1 | H4 | 109.237 | |
| S2 | S1 | H5 | 109.237 | S3 | S1 | H4 | 109.237 | |
| S3 | S1 | H5 | 109.237 | H4 | S1 | H5 | 107.829 | |
| H6 | S2 | H8 | 108.732 | H6 | S2 | H9 | 108.732 | |
| H7 | S3 | H10 | 108.732 | H7 | S3 | H11 | 108.732 | |
| H8 | S2 | H9 | 108.428 | H10 | S3 | H11 | 108.428 |