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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -367.649094 |
| Energy at 298.15K | -367.657017 |
| Nuclear repulsion energy | 111.407226 |
| 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 | 3110 | 3024 | 15.22 | |||
| 2 | A1 | 3033 | 2949 | 5.62 | |||
| 3 | A1 | 2124 | 2065 | 102.64 | |||
| 4 | A1 | 1549 | 1506 | 4.74 | |||
| 5 | A1 | 1400 | 1361 | 9.25 | |||
| 6 | A1 | 965 | 938 | 144.64 | |||
| 7 | A1 | 942 | 916 | 5.81 | |||
| 8 | A1 | 637 | 620 | 3.40 | |||
| 9 | A1 | 199 | 193 | 1.46 | |||
| 10 | A2 | 3106 | 3020 | 0.00 | |||
| 11 | A2 | 1541 | 1498 | 0.00 | |||
| 12 | A2 | 939 | 913 | 0.00 | |||
| 13 | A2 | 619 | 602 | 0.00 | |||
| 14 | A2 | 144 | 140 | 0.00 | |||
| 15 | B1 | 3108 | 3021 | 25.96 | |||
| 16 | B1 | 2122 | 2064 | 149.68 | |||
| 17 | B1 | 1551 | 1508 | 11.37 | |||
| 18 | B1 | 956 | 929 | 82.36 | |||
| 19 | B1 | 466 | 453 | 18.23 | |||
| 20 | B1 | 155 | 151 | 0.02 | |||
| 21 | B2 | 3110 | 3024 | 7.85 | |||
| 22 | B2 | 3033 | 2949 | 10.35 | |||
| 23 | B2 | 1543 | 1500 | 2.93 | |||
| 24 | B2 | 1392 | 1354 | 18.95 | |||
| 25 | B2 | 949 | 923 | 221.28 | |||
| 26 | B2 | 719 | 699 | 27.06 | |||
| 27 | B2 | 692 | 673 | 23.66 |
| A | B | C |
|---|---|---|
| 0.53346 | 0.18588 | 0.15343 |
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 | 1.456 |
| H3 | 1.222 | 0.000 | 1.456 |
| C4 | 0.000 | 1.597 | -0.528 |
| C5 | 0.000 | -1.597 | -0.528 |
| H6 | 0.000 | 2.500 | 0.100 |
| H7 | 0.000 | -2.500 | 0.100 |
| H8 | 0.891 | 1.625 | -1.171 |
| H9 | -0.891 | 1.625 | -1.171 |
| H10 | -0.891 | -1.625 | -1.171 |
| H11 | 0.891 | -1.625 | -1.171 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.5130 | 1.5130 | 1.9352 | 1.9352 | 2.5425 | 2.5425 | 2.5396 | 2.5396 | 2.5396 | 2.5396 | H2 | 1.5130 | 2.4444 | 2.8253 | 2.8253 | 3.0955 | 3.0955 | 3.7433 | 3.1077 | 3.1077 | 3.7433 | H3 | 1.5130 | 2.4444 | 2.8253 | 2.8253 | 3.0955 | 3.0955 | 3.1077 | 3.7433 | 3.7433 | 3.1077 | C4 | 1.9352 | 2.8253 | 2.8253 | 3.1948 | 1.0990 | 4.1447 | 1.0994 | 1.0994 | 3.4050 | 3.4050 | C5 | 1.9352 | 2.8253 | 2.8253 | 3.1948 | 4.1447 | 1.0990 | 3.4050 | 3.4050 | 1.0994 | 1.0994 | H6 | 2.5425 | 3.0955 | 3.0955 | 1.0990 | 4.1447 | 4.9992 | 1.7815 | 1.7815 | 4.4074 | 4.4074 | H7 | 2.5425 | 3.0955 | 3.0955 | 4.1447 | 1.0990 | 4.9992 | 4.4074 | 4.4074 | 1.7815 | 1.7815 | H8 | 2.5396 | 3.7433 | 3.1077 | 1.0994 | 3.4050 | 1.7815 | 4.4074 | 1.7815 | 3.7070 | 3.2508 | H9 | 2.5396 | 3.1077 | 3.7433 | 1.0994 | 3.4050 | 1.7815 | 4.4074 | 1.7815 | 3.2508 | 3.7070 | H10 | 2.5396 | 3.1077 | 3.7433 | 3.4050 | 1.0994 | 4.4074 | 1.7815 | 3.7070 | 3.2508 | 1.7815 | H11 | 2.5396 | 3.7433 | 3.1077 | 3.4050 | 1.0994 | 4.4074 | 1.7815 | 3.2508 | 3.7070 | 1.7815 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 110.817 | Si1 | C4 | H8 | 110.582 | |
| Si1 | C4 | H9 | 110.582 | Si1 | C5 | H7 | 110.817 | |
| Si1 | C5 | H10 | 110.582 | Si1 | C5 | H11 | 110.582 | |
| H2 | Si1 | H3 | 107.764 | H2 | Si1 | C4 | 109.434 | |
| H2 | Si1 | C5 | 109.434 | H3 | Si1 | C4 | 109.434 | |
| H3 | Si1 | C5 | 109.434 | C4 | Si1 | C5 | 111.269 | |
| H6 | C4 | H8 | 108.265 | H6 | C4 | H9 | 108.265 | |
| H7 | C5 | H10 | 108.265 | H7 | C5 | H11 | 108.265 | |
| H8 | C4 | H9 | 108.239 | H10 | C5 | H11 | 108.239 |