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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 | -369.500852 |
| Energy at 298.15K | -369.508789 |
| Nuclear repulsion energy | 111.647503 |
| 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 | 3166 | 2969 | 20.54 | |||
| 2 | A1 | 3081 | 2889 | 8.75 | |||
| 3 | A1 | 2149 | 2016 | 149.19 | |||
| 4 | A1 | 1543 | 1447 | 5.56 | |||
| 5 | A1 | 1415 | 1327 | 10.98 | |||
| 6 | A1 | 972 | 911 | 154.37 | |||
| 7 | A1 | 953 | 894 | 2.57 | |||
| 8 | A1 | 638 | 599 | 4.13 | |||
| 9 | A1 | 202 | 189 | 1.52 | |||
| 10 | A2 | 3161 | 2964 | 0.00 | |||
| 11 | A2 | 1536 | 1440 | 0.00 | |||
| 12 | A2 | 949 | 890 | 0.00 | |||
| 13 | A2 | 621 | 583 | 0.00 | |||
| 14 | A2 | 142 | 133 | 0.00 | |||
| 15 | B1 | 3162 | 2966 | 35.51 | |||
| 16 | B1 | 2150 | 2016 | 223.99 | |||
| 17 | B1 | 1545 | 1449 | 13.50 | |||
| 18 | B1 | 969 | 909 | 86.72 | |||
| 19 | B1 | 472 | 442 | 21.06 | |||
| 20 | B1 | 156 | 146 | 0.01 | |||
| 21 | B2 | 3165 | 2968 | 11.27 | |||
| 22 | B2 | 3077 | 2886 | 16.66 | |||
| 23 | B2 | 1538 | 1442 | 3.82 | |||
| 24 | B2 | 1406 | 1319 | 24.17 | |||
| 25 | B2 | 959 | 900 | 227.23 | |||
| 26 | B2 | 721 | 676 | 36.43 | |||
| 27 | B2 | 700 | 656 | 18.69 |
| A | B | C |
|---|---|---|
| 0.53574 | 0.18677 | 0.15415 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.563 |
| H2 | -1.221 | 0.000 | 1.457 |
| H3 | 1.221 | 0.000 | 1.457 |
| C4 | 0.000 | 1.593 | -0.526 |
| C5 | 0.000 | -1.593 | -0.526 |
| H6 | 0.000 | 2.495 | 0.098 |
| H7 | 0.000 | -2.495 | 0.098 |
| H8 | 0.888 | 1.623 | -1.169 |
| H9 | -0.888 | 1.623 | -1.169 |
| H10 | -0.888 | -1.623 | -1.169 |
| H11 | 0.888 | -1.623 | -1.169 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.5128 | 1.5128 | 1.9298 | 1.9298 | 2.5380 | 2.5380 | 2.5349 | 2.5349 | 2.5349 | 2.5349 | H2 | 1.5128 | 2.4414 | 2.8212 | 2.8212 | 3.0922 | 3.0922 | 3.7389 | 3.1051 | 3.1051 | 3.7389 | H3 | 1.5128 | 2.4414 | 2.8212 | 2.8212 | 3.0922 | 3.0922 | 3.1051 | 3.7389 | 3.7389 | 3.1051 | C4 | 1.9298 | 2.8212 | 2.8212 | 3.1860 | 1.0967 | 4.1353 | 1.0972 | 1.0972 | 3.3983 | 3.3983 | C5 | 1.9298 | 2.8212 | 2.8212 | 3.1860 | 4.1353 | 1.0967 | 3.3983 | 3.3983 | 1.0972 | 1.0972 | H6 | 2.5380 | 3.0922 | 3.0922 | 1.0967 | 4.1353 | 4.9899 | 1.7760 | 1.7760 | 4.3995 | 4.3995 | H7 | 2.5380 | 3.0922 | 3.0922 | 4.1353 | 1.0967 | 4.9899 | 4.3995 | 4.3995 | 1.7760 | 1.7760 | H8 | 2.5349 | 3.7389 | 3.1051 | 1.0972 | 3.3983 | 1.7760 | 4.3995 | 1.7766 | 3.7011 | 3.2468 | H9 | 2.5349 | 3.1051 | 3.7389 | 1.0972 | 3.3983 | 1.7760 | 4.3995 | 1.7766 | 3.2468 | 3.7011 | H10 | 2.5349 | 3.1051 | 3.7389 | 3.3983 | 1.0972 | 4.3995 | 1.7760 | 3.7011 | 3.2468 | 1.7766 | H11 | 2.5349 | 3.7389 | 3.1051 | 3.3983 | 1.0972 | 4.3995 | 1.7760 | 3.2468 | 3.7011 | 1.7766 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 110.969 | Si1 | C4 | H8 | 110.719 | |
| Si1 | C4 | H9 | 110.719 | Si1 | C5 | H7 | 110.969 | |
| Si1 | C5 | H10 | 110.719 | Si1 | C5 | H11 | 110.719 | |
| H2 | Si1 | H3 | 107.595 | H2 | Si1 | C4 | 109.473 | |
| H2 | Si1 | C5 | 109.473 | H3 | Si1 | C4 | 109.473 | |
| H3 | Si1 | C5 | 109.473 | C4 | Si1 | C5 | 111.277 | |
| H6 | C4 | H8 | 108.103 | H6 | C4 | H9 | 108.103 | |
| H7 | C5 | H10 | 108.103 | H7 | C5 | H11 | 108.103 | |
| H8 | C4 | H9 | 108.119 | H10 | C5 | H11 | 108.119 |