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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 | -871.714011 |
| Energy at 298.15K | -871.721888 |
| HF Energy | -871.442817 |
| Nuclear repulsion energy | 192.561645 |
| 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 | 2262 | 2093 | 100.34 | |||
| 2 | A1 | 2259 | 2091 | 83.33 | |||
| 3 | A1 | 2234 | 2067 | 85.37 | |||
| 4 | A1 | 986 | 913 | 76.64 | |||
| 5 | A1 | 966 | 894 | 32.23 | |||
| 6 | A1 | 933 | 863 | 212.61 | |||
| 7 | A1 | 602 | 557 | 10.69 | |||
| 8 | A1 | 401 | 371 | 0.96 | |||
| 9 | A1 | 104 | 96 | 1.99 | |||
| 10 | A2 | 2257 | 2088 | 0.00 | |||
| 11 | A2 | 976 | 903 | 0.00 | |||
| 12 | A2 | 746 | 690 | 0.00 | |||
| 13 | A2 | 451 | 417 | 0.00 | |||
| 14 | A2 | 85 | 79 | 0.00 | |||
| 15 | B1 | 2262 | 2093 | 280.94 | |||
| 16 | B1 | 2239 | 2072 | 33.85 | |||
| 17 | B1 | 980 | 906 | 95.96 | |||
| 18 | B1 | 633 | 585 | 13.80 | |||
| 19 | B1 | 343 | 317 | 31.11 | |||
| 20 | B1 | 105 | 97 | 0.12 | |||
| 21 | B2 | 2260 | 2091 | 115.53 | |||
| 22 | B2 | 2253 | 2085 | 82.95 | |||
| 23 | B2 | 977 | 904 | 35.30 | |||
| 24 | B2 | 927 | 858 | 357.94 | |||
| 25 | B2 | 769 | 712 | 350.50 | |||
| 26 | B2 | 484 | 448 | 15.44 | |||
| 27 | B2 | 466 | 431 | 18.82 |
| A | B | C |
|---|---|---|
| 0.31185 | 0.06586 | 0.05763 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.890 |
| Si2 | 0.000 | 1.944 | -0.419 |
| Si3 | 0.000 | -1.944 | -0.419 |
| H4 | 1.202 | 0.000 | 1.766 |
| H5 | -1.202 | 0.000 | 1.766 |
| H6 | 0.000 | 3.155 | 0.438 |
| H7 | 0.000 | -3.155 | 0.438 |
| H8 | 1.204 | 1.975 | -1.286 |
| H9 | -1.204 | 1.975 | -1.286 |
| H10 | -1.204 | -1.975 | -1.286 |
| H11 | 1.204 | -1.975 | -1.286 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3432 | 2.3432 | 1.4872 | 1.4872 | 3.1877 | 3.1877 | 3.1757 | 3.1757 | 3.1757 | 3.1757 | Si2 | 2.3432 | 3.8875 | 3.1617 | 3.1617 | 1.4838 | 5.1706 | 1.4843 | 1.4843 | 4.1903 | 4.1903 | Si3 | 2.3432 | 3.8875 | 3.1617 | 3.1617 | 5.1706 | 1.4838 | 4.1903 | 4.1903 | 1.4843 | 1.4843 | H4 | 1.4872 | 3.1617 | 3.1617 | 2.4032 | 3.6285 | 3.6285 | 3.6356 | 4.3594 | 4.3594 | 3.6356 | H5 | 1.4872 | 3.1617 | 3.1617 | 2.4032 | 3.6285 | 3.6285 | 4.3594 | 3.6356 | 3.6356 | 4.3594 | H6 | 3.1877 | 1.4838 | 5.1706 | 3.6285 | 3.6285 | 6.3109 | 2.4113 | 2.4113 | 5.5446 | 5.5446 | H7 | 3.1877 | 5.1706 | 1.4838 | 3.6285 | 3.6285 | 6.3109 | 5.5446 | 5.5446 | 2.4113 | 2.4113 | H8 | 3.1757 | 1.4843 | 4.1903 | 3.6356 | 4.3594 | 2.4113 | 5.5446 | 2.4082 | 4.6262 | 3.9500 | H9 | 3.1757 | 1.4843 | 4.1903 | 4.3594 | 3.6356 | 2.4113 | 5.5446 | 2.4082 | 3.9500 | 4.6262 | H10 | 3.1757 | 4.1903 | 1.4843 | 4.3594 | 3.6356 | 5.5446 | 2.4113 | 4.6262 | 3.9500 | 2.4082 | H11 | 3.1757 | 4.1903 | 1.4843 | 3.6356 | 4.3594 | 5.5446 | 2.4113 | 3.9500 | 4.6262 | 2.4082 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.799 | S1 | S2 | H8 | 110.109 | |
| S1 | S2 | H9 | 110.109 | S1 | S3 | H7 | 110.799 | |
| S1 | S3 | H10 | 110.109 | S1 | S3 | H11 | 110.109 | |
| S2 | S1 | S3 | 112.100 | S2 | S1 | H4 | 109.213 | |
| S2 | S1 | H5 | 109.213 | S3 | S1 | H4 | 109.213 | |
| S3 | S1 | H5 | 109.213 | H4 | S1 | H5 | 107.791 | |
| H6 | S2 | H8 | 108.667 | H6 | S2 | H9 | 108.667 | |
| H7 | S3 | H10 | 108.667 | H7 | S3 | H11 | 108.667 | |
| H8 | S2 | H9 | 108.433 | H10 | S3 | H11 | 108.433 |