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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 | -872.875227 |
| Energy at 298.15K | |
| HF Energy | -872.755327 |
| Nuclear repulsion energy | 191.627953 |
| 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 | 2236 | 2152 | 142.73 | |||
| 2 | A1 | 2227 | 2143 | 15.12 | |||
| 3 | A1 | 2207 | 2123 | 66.51 | |||
| 4 | A1 | 960 | 923 | 73.64 | |||
| 5 | A1 | 936 | 901 | 0.16 | |||
| 6 | A1 | 892 | 859 | 188.57 | |||
| 7 | A1 | 568 | 546 | 6.06 | |||
| 8 | A1 | 384 | 369 | 0.55 | |||
| 9 | A1 | 95 | 91 | 1.41 | |||
| 10 | A2 | 2233 | 2149 | 0.00 | |||
| 11 | A2 | 953 | 918 | 0.00 | |||
| 12 | A2 | 712 | 685 | 0.00 | |||
| 13 | A2 | 421 | 405 | 0.00 | |||
| 14 | A2 | 73 | 70 | 0.00 | |||
| 15 | B1 | 2239 | 2155 | 243.68 | |||
| 16 | B1 | 2215 | 2132 | 19.99 | |||
| 17 | B1 | 958 | 922 | 73.71 | |||
| 18 | B1 | 599 | 576 | 9.52 | |||
| 19 | B1 | 312 | 301 | 20.39 | |||
| 20 | B1 | 95 | 91 | 0.06 | |||
| 21 | B2 | 2235 | 2150 | 77.21 | |||
| 22 | B2 | 2222 | 2139 | 99.03 | |||
| 23 | B2 | 953 | 917 | 38.18 | |||
| 24 | B2 | 879 | 846 | 308.64 | |||
| 25 | B2 | 718 | 691 | 298.42 | |||
| 26 | B2 | 460 | 443 | 8.90 | |||
| 27 | B2 | 434 | 418 | 16.98 |
| A | B | C |
|---|---|---|
| 0.30130 | 0.06593 | 0.05736 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.912 |
| Si2 | 0.000 | 1.942 | -0.428 |
| Si3 | 0.000 | -1.942 | -0.428 |
| H4 | 1.210 | 0.000 | 1.789 |
| H5 | -1.210 | 0.000 | 1.789 |
| H6 | 0.000 | 3.174 | 0.413 |
| H7 | 0.000 | -3.174 | 0.413 |
| H8 | 1.211 | 1.955 | -1.298 |
| H9 | -1.211 | 1.955 | -1.298 |
| H10 | -1.211 | -1.955 | -1.298 |
| H11 | 1.211 | -1.955 | -1.298 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3596 | 2.3596 | 1.4942 | 1.4942 | 3.2129 | 3.2129 | 3.1896 | 3.1896 | 3.1896 | 3.1896 | Si2 | 2.3596 | 3.8848 | 3.1861 | 3.1861 | 1.4913 | 5.1850 | 1.4916 | 1.4916 | 4.1729 | 4.1729 | Si3 | 2.3596 | 3.8848 | 3.1861 | 3.1861 | 5.1850 | 1.4913 | 4.1729 | 4.1729 | 1.4916 | 1.4916 | H4 | 1.4942 | 3.1861 | 3.1861 | 2.4190 | 3.6648 | 3.6648 | 3.6545 | 4.3834 | 4.3834 | 3.6545 | H5 | 1.4942 | 3.1861 | 3.1861 | 2.4190 | 3.6648 | 3.6648 | 4.3834 | 3.6545 | 3.6545 | 4.3834 | H6 | 3.2129 | 1.4913 | 5.1850 | 3.6648 | 3.6648 | 6.3480 | 2.4254 | 2.4254 | 5.5408 | 5.5408 | H7 | 3.2129 | 5.1850 | 1.4913 | 3.6648 | 3.6648 | 6.3480 | 5.5408 | 5.5408 | 2.4254 | 2.4254 | H8 | 3.1896 | 1.4916 | 4.1729 | 3.6545 | 4.3834 | 2.4254 | 5.5408 | 2.4220 | 4.5991 | 3.9096 | H9 | 3.1896 | 1.4916 | 4.1729 | 4.3834 | 3.6545 | 2.4254 | 5.5408 | 2.4220 | 3.9096 | 4.5991 | H10 | 3.1896 | 4.1729 | 1.4916 | 4.3834 | 3.6545 | 5.5408 | 2.4254 | 4.5991 | 3.9096 | 2.4220 | H11 | 3.1896 | 4.1729 | 1.4916 | 3.6545 | 4.3834 | 5.5408 | 2.4254 | 3.9096 | 4.5991 | 2.4220 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.081 | S1 | S2 | H8 | 109.771 | |
| S1 | S2 | H9 | 109.771 | S1 | S3 | H7 | 111.081 | |
| S1 | S3 | H10 | 109.771 | S1 | S3 | H11 | 109.771 | |
| S2 | S1 | S3 | 110.813 | S2 | S1 | H4 | 109.473 | |
| S2 | S1 | H5 | 109.473 | S3 | S1 | H4 | 109.473 | |
| S3 | S1 | H5 | 109.473 | H4 | S1 | H5 | 108.086 | |
| H6 | S2 | H8 | 108.802 | H6 | S2 | H9 | 108.802 | |
| H7 | S3 | H10 | 108.802 | H7 | S3 | H11 | 108.802 | |
| H8 | S2 | H9 | 108.565 | H10 | S3 | H11 | 108.565 |