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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 | -868.468449 |
| Energy at 298.15K | |
| HF Energy | -868.372516 |
| Nuclear repulsion energy | 193.882556 |
| 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 | 2307 | 2307 | 151.75 | |||
| 2 | A1 | 2297 | 2297 | 5.42 | |||
| 3 | A1 | 2277 | 2277 | 69.91 | |||
| 4 | A1 | 977 | 977 | 71.13 | |||
| 5 | A1 | 954 | 954 | 5.78 | |||
| 6 | A1 | 919 | 919 | 199.57 | |||
| 7 | A1 | 589 | 589 | 7.41 | |||
| 8 | A1 | 406 | 406 | 0.63 | |||
| 9 | A1 | 103 | 103 | 1.39 | |||
| 10 | A2 | 2305 | 2305 | 0.00 | |||
| 11 | A2 | 968 | 968 | 0.00 | |||
| 12 | A2 | 742 | 742 | 0.00 | |||
| 13 | A2 | 442 | 442 | 0.00 | |||
| 14 | A2 | 84 | 84 | 0.00 | |||
| 15 | B1 | 2309 | 2309 | 237.22 | |||
| 16 | B1 | 2287 | 2287 | 25.23 | |||
| 17 | B1 | 972 | 972 | 81.98 | |||
| 18 | B1 | 617 | 617 | 10.93 | |||
| 19 | B1 | 321 | 321 | 19.03 | |||
| 20 | B1 | 103 | 103 | 0.03 | |||
| 21 | B2 | 2305 | 2305 | 58.17 | |||
| 22 | B2 | 2292 | 2292 | 118.39 | |||
| 23 | B2 | 970 | 970 | 37.19 | |||
| 24 | B2 | 908 | 908 | 328.78 | |||
| 25 | B2 | 748 | 748 | 282.11 | |||
| 26 | B2 | 485 | 485 | 6.05 | |||
| 27 | B2 | 456 | 456 | 17.92 |
| A | B | C |
|---|---|---|
| 0.30850 | 0.06773 | 0.05893 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.899 |
| Si2 | 0.000 | 1.915 | -0.421 |
| Si3 | 0.000 | -1.915 | -0.421 |
| H4 | 1.201 | 0.000 | 1.775 |
| H5 | -1.201 | 0.000 | 1.775 |
| H6 | 0.000 | 3.144 | 0.411 |
| H7 | 0.000 | -3.144 | 0.411 |
| H8 | 1.203 | 1.931 | -1.290 |
| H9 | -1.203 | 1.931 | -1.290 |
| H10 | -1.203 | -1.931 | -1.290 |
| H11 | 1.203 | -1.931 | -1.290 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3258 | 2.3258 | 1.4870 | 1.4870 | 3.1814 | 3.1814 | 3.1567 | 3.1567 | 3.1567 | 3.1567 | Si2 | 2.3258 | 3.8303 | 3.1516 | 3.1516 | 1.4841 | 5.1270 | 1.4840 | 1.4840 | 4.1221 | 4.1221 | Si3 | 2.3258 | 3.8303 | 3.1516 | 3.1516 | 5.1270 | 1.4841 | 4.1221 | 4.1221 | 1.4840 | 1.4840 | H4 | 1.4870 | 3.1516 | 3.1516 | 2.4027 | 3.6313 | 3.6313 | 3.6225 | 4.3476 | 4.3476 | 3.6225 | H5 | 1.4870 | 3.1516 | 3.1516 | 2.4027 | 3.6313 | 3.6313 | 4.3476 | 3.6225 | 3.6225 | 4.3476 | H6 | 3.1814 | 1.4841 | 5.1270 | 3.6313 | 3.6313 | 6.2877 | 2.4113 | 2.4113 | 5.4856 | 5.4856 | H7 | 3.1814 | 5.1270 | 1.4841 | 3.6313 | 3.6313 | 6.2877 | 5.4856 | 5.4856 | 2.4113 | 2.4113 | H8 | 3.1567 | 1.4840 | 4.1221 | 3.6225 | 4.3476 | 2.4113 | 5.4856 | 2.4053 | 4.5490 | 3.8611 | H9 | 3.1567 | 1.4840 | 4.1221 | 4.3476 | 3.6225 | 2.4113 | 5.4856 | 2.4053 | 3.8611 | 4.5490 | H10 | 3.1567 | 4.1221 | 1.4840 | 4.3476 | 3.6225 | 5.4856 | 2.4113 | 4.5490 | 3.8611 | 2.4053 | H11 | 3.1567 | 4.1221 | 1.4840 | 3.6225 | 4.3476 | 5.4856 | 2.4113 | 3.8611 | 4.5490 | 2.4053 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.316 | S1 | S2 | H8 | 109.934 | |
| S1 | S2 | H9 | 109.934 | S1 | S3 | H7 | 111.316 | |
| S1 | S3 | H10 | 109.934 | S1 | S3 | H11 | 109.934 | |
| S2 | S1 | S3 | 110.863 | S2 | S1 | H4 | 109.534 | |
| S2 | S1 | H5 | 109.534 | S3 | S1 | H4 | 109.534 | |
| S3 | S1 | H5 | 109.534 | H4 | S1 | H5 | 107.785 | |
| H6 | S2 | H8 | 108.660 | H6 | S2 | H9 | 108.660 | |
| H7 | S3 | H10 | 108.660 | H7 | S3 | H11 | 108.660 | |
| H8 | S2 | H9 | 108.267 | H10 | S3 | H11 | 108.267 |