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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 | -19.562645 |
| Energy at 298.15K | -19.570489 |
| Nuclear repulsion energy | 42.340754 |
| 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 | 3082 | 3008 | 28.38 | |||
| 2 | A1 | 2969 | 2897 | 12.98 | |||
| 3 | A1 | 2142 | 2091 | 134.71 | |||
| 4 | A1 | 1489 | 1454 | 6.72 | |||
| 5 | A1 | 1375 | 1342 | 13.34 | |||
| 6 | A1 | 955 | 932 | 128.78 | |||
| 7 | A1 | 923 | 901 | 17.15 | |||
| 8 | A1 | 629 | 614 | 4.94 | |||
| 9 | A1 | 200 | 195 | 1.89 | |||
| 10 | A2 | 3077 | 3003 | 0.00 | |||
| 11 | A2 | 1482 | 1446 | 0.00 | |||
| 12 | A2 | 922 | 900 | 0.00 | |||
| 13 | A2 | 603 | 589 | 0.00 | |||
| 14 | A2 | 127 | 124 | 0.00 | |||
| 15 | B1 | 3079 | 3005 | 48.99 | |||
| 16 | B1 | 2153 | 2101 | 200.37 | |||
| 17 | B1 | 1491 | 1455 | 15.58 | |||
| 18 | B1 | 941 | 918 | 78.58 | |||
| 19 | B1 | 453 | 442 | 19.72 | |||
| 20 | B1 | 145 | 141 | 0.00 | |||
| 21 | B2 | 3081 | 3007 | 16.46 | |||
| 22 | B2 | 2969 | 2897 | 25.43 | |||
| 23 | B2 | 1483 | 1447 | 4.12 | |||
| 24 | B2 | 1364 | 1331 | 30.78 | |||
| 25 | B2 | 936 | 913 | 228.88 | |||
| 26 | B2 | 705 | 688 | 24.14 | |||
| 27 | B2 | 677 | 661 | 30.26 |
| A | B | C |
|---|---|---|
| 0.53291 | 0.18621 | 0.15365 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.565 |
| H2 | -1.222 | 0.000 | 1.460 |
| H3 | 1.222 | 0.000 | 1.460 |
| C4 | 0.000 | 1.594 | -0.527 |
| C5 | 0.000 | -1.594 | -0.527 |
| H6 | 0.000 | 2.504 | 0.098 |
| H7 | 0.000 | -2.504 | 0.098 |
| H8 | 0.893 | 1.627 | -1.175 |
| H9 | -0.893 | 1.627 | -1.175 |
| H10 | -0.893 | -1.627 | -1.175 |
| H11 | 0.893 | -1.627 | -1.175 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.5151 | 1.5151 | 1.9320 | 1.9320 | 2.5468 | 2.5468 | 2.5430 | 2.5430 | 2.5430 | 2.5430 | H2 | 1.5151 | 2.4447 | 2.8252 | 2.8252 | 3.1012 | 3.1012 | 3.7495 | 3.1136 | 3.1136 | 3.7495 | H3 | 1.5151 | 2.4447 | 2.8252 | 2.8252 | 3.1012 | 3.1012 | 3.1136 | 3.7495 | 3.7495 | 3.1136 | C4 | 1.9320 | 2.8252 | 2.8252 | 3.1887 | 1.1029 | 4.1452 | 1.1034 | 1.1034 | 3.4045 | 3.4045 | C5 | 1.9320 | 2.8252 | 2.8252 | 3.1887 | 4.1452 | 1.1029 | 3.4045 | 3.4045 | 1.1034 | 1.1034 | H6 | 2.5468 | 3.1012 | 3.1012 | 1.1029 | 4.1452 | 5.0072 | 1.7846 | 1.7846 | 4.4128 | 4.4128 | H7 | 2.5468 | 3.1012 | 3.1012 | 4.1452 | 1.1029 | 5.0072 | 4.4128 | 4.4128 | 1.7846 | 1.7846 | H8 | 2.5430 | 3.7495 | 3.1136 | 1.1034 | 3.4045 | 1.7846 | 4.4128 | 1.7850 | 3.7106 | 3.2530 | H9 | 2.5430 | 3.1136 | 3.7495 | 1.1034 | 3.4045 | 1.7846 | 4.4128 | 1.7850 | 3.2530 | 3.7106 | H10 | 2.5430 | 3.1136 | 3.7495 | 3.4045 | 1.1034 | 4.4128 | 1.7846 | 3.7106 | 3.2530 | 1.7850 | H11 | 2.5430 | 3.7495 | 3.1136 | 3.4045 | 1.1034 | 4.4128 | 1.7846 | 3.2530 | 3.7106 | 1.7850 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.138 | Si1 | C4 | H8 | 110.839 | |
| Si1 | C4 | H9 | 110.839 | Si1 | C5 | H7 | 111.138 | |
| Si1 | C5 | H10 | 110.839 | Si1 | C5 | H11 | 110.839 | |
| H2 | Si1 | H3 | 107.563 | H2 | Si1 | C4 | 109.495 | |
| H2 | Si1 | C5 | 109.495 | H3 | Si1 | C4 | 109.495 | |
| H3 | Si1 | C5 | 109.495 | C4 | Si1 | C5 | 111.224 | |
| H6 | C4 | H8 | 107.964 | H6 | C4 | H9 | 107.964 | |
| H7 | C5 | H10 | 107.964 | H7 | C5 | H11 | 107.964 | |
| H8 | C4 | H9 | 107.968 | H10 | C5 | H11 | 107.968 |