| |
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 | -367.770196 |
| Energy at 298.15K | -367.778212 |
| Nuclear repulsion energy | 113.031372 |
| 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 | 3073 | 2954 | 17.83 | |||
| 2 | A1 | 3001 | 2884 | 4.77 | |||
| 3 | A1 | 2265 | 2177 | 106.15 | |||
| 4 | A1 | 1546 | 1485 | 3.14 | |||
| 5 | A1 | 1398 | 1343 | 13.79 | |||
| 6 | A1 | 994 | 955 | 128.27 | |||
| 7 | A1 | 930 | 894 | 22.57 | |||
| 8 | A1 | 664 | 638 | 4.08 | |||
| 9 | A1 | 210 | 202 | 0.70 | |||
| 10 | A2 | 3068 | 2949 | 0.00 | |||
| 11 | A2 | 1537 | 1478 | 0.00 | |||
| 12 | A2 | 938 | 902 | 0.00 | |||
| 13 | A2 | 625 | 601 | 0.00 | |||
| 14 | A2 | 158 | 152 | 0.00 | |||
| 15 | B1 | 3069 | 2950 | 29.29 | |||
| 16 | B1 | 2265 | 2177 | 151.05 | |||
| 17 | B1 | 1549 | 1489 | 9.37 | |||
| 18 | B1 | 950 | 913 | 85.10 | |||
| 19 | B1 | 478 | 459 | 12.47 | |||
| 20 | B1 | 171 | 164 | 0.01 | |||
| 21 | B2 | 3073 | 2953 | 9.20 | |||
| 22 | B2 | 3001 | 2885 | 7.70 | |||
| 23 | B2 | 1540 | 1480 | 1.97 | |||
| 24 | B2 | 1393 | 1339 | 30.77 | |||
| 25 | B2 | 969 | 931 | 241.81 | |||
| 26 | B2 | 739 | 710 | 13.67 | |||
| 27 | B2 | 691 | 664 | 16.83 |
| A | B | C |
|---|---|---|
| 0.55049 | 0.19262 | 0.15919 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.553 |
| H2 | -1.204 | 0.000 | 1.436 |
| H3 | 1.204 | 0.000 | 1.436 |
| C4 | 0.000 | 1.565 | -0.515 |
| C5 | 0.000 | -1.565 | -0.515 |
| H6 | 0.000 | 2.472 | 0.110 |
| H7 | 0.000 | -2.472 | 0.110 |
| H8 | 0.891 | 1.599 | -1.163 |
| H9 | -0.891 | 1.599 | -1.163 |
| H10 | -0.891 | -1.599 | -1.163 |
| H11 | 0.891 | -1.599 | -1.163 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4934 | 1.4934 | 1.8944 | 1.8944 | 2.5111 | 2.5111 | 2.5086 | 2.5086 | 2.5086 | 2.5086 | H2 | 1.4934 | 2.4078 | 2.7758 | 2.7758 | 3.0525 | 3.0525 | 3.7013 | 3.0674 | 3.0674 | 3.7013 | H3 | 1.4934 | 2.4078 | 2.7758 | 2.7758 | 3.0525 | 3.0525 | 3.0674 | 3.7013 | 3.7013 | 3.0674 | C4 | 1.8944 | 2.7758 | 2.7758 | 3.1298 | 1.1015 | 4.0848 | 1.1021 | 1.1021 | 3.3502 | 3.3502 | C5 | 1.8944 | 2.7758 | 2.7758 | 3.1298 | 4.0848 | 1.1015 | 3.3502 | 3.3502 | 1.1021 | 1.1021 | H6 | 2.5111 | 3.0525 | 3.0525 | 1.1015 | 4.0848 | 4.9437 | 1.7821 | 1.7821 | 4.3573 | 4.3573 | H7 | 2.5111 | 3.0525 | 3.0525 | 4.0848 | 1.1015 | 4.9437 | 4.3573 | 4.3573 | 1.7821 | 1.7821 | H8 | 2.5086 | 3.7013 | 3.0674 | 1.1021 | 3.3502 | 1.7821 | 4.3573 | 1.7820 | 3.6611 | 3.1981 | H9 | 2.5086 | 3.0674 | 3.7013 | 1.1021 | 3.3502 | 1.7821 | 4.3573 | 1.7820 | 3.1981 | 3.6611 | H10 | 2.5086 | 3.0674 | 3.7013 | 3.3502 | 1.1021 | 4.3573 | 1.7821 | 3.6611 | 3.1981 | 1.7820 | H11 | 2.5086 | 3.7013 | 3.0674 | 3.3502 | 1.1021 | 4.3573 | 1.7821 | 3.1981 | 3.6611 | 1.7820 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.120 | Si1 | C4 | H8 | 110.904 | |
| Si1 | C4 | H9 | 110.904 | Si1 | C5 | H7 | 111.120 | |
| Si1 | C5 | H10 | 110.904 | Si1 | C5 | H11 | 110.904 | |
| H2 | Si1 | H3 | 107.448 | H2 | Si1 | C4 | 109.478 | |
| H2 | Si1 | C5 | 109.478 | H3 | Si1 | C4 | 109.478 | |
| H3 | Si1 | C5 | 109.478 | C4 | Si1 | C5 | 111.395 | |
| H6 | C4 | H8 | 107.939 | H6 | C4 | H9 | 107.939 | |
| H7 | C5 | H10 | 107.939 | H7 | C5 | H11 | 107.939 | |
| H8 | C4 | H9 | 107.898 | H10 | C5 | H11 | 107.898 |