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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 | -861.613024 |
| Energy at 298.15K | -861.621346 |
| HF Energy | -861.500053 |
| Nuclear repulsion energy | 198.976390 |
| 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 | 2788 | 2431 | 32.21 | |||
| 2 | A1 | 2735 | 2385 | 13.87 | |||
| 3 | A1 | 2733 | 2383 | 7.64 | |||
| 4 | A1 | 1198 | 1045 | 131.06 | |||
| 5 | A1 | 1186 | 1034 | 0.34 | |||
| 6 | A1 | 1126 | 981 | 243.26 | |||
| 7 | A1 | 708 | 618 | 20.65 | |||
| 8 | A1 | 509 | 443 | 3.86 | |||
| 9 | A1 | 141 | 123 | 2.91 | |||
| 10 | A2 | 2787 | 2430 | 0.00 | |||
| 11 | A2 | 1189 | 1037 | 0.00 | |||
| 12 | A2 | 902 | 786 | 0.00 | |||
| 13 | A2 | 589 | 514 | 0.00 | |||
| 14 | A2 | 73 | 64 | 0.00 | |||
| 15 | B1 | 2788 | 2431 | 53.44 | |||
| 16 | B1 | 2768 | 2413 | 15.12 | |||
| 17 | B1 | 1191 | 1038 | 120.13 | |||
| 18 | B1 | 737 | 643 | 21.56 | |||
| 19 | B1 | 441 | 385 | 42.67 | |||
| 20 | B1 | 83 | 72 | 0.03 | |||
| 21 | B2 | 2788 | 2431 | 12.99 | |||
| 22 | B2 | 2734 | 2384 | 18.22 | |||
| 23 | B2 | 1192 | 1039 | 37.83 | |||
| 24 | B2 | 1110 | 968 | 374.16 | |||
| 25 | B2 | 929 | 810 | 426.51 | |||
| 26 | B2 | 629 | 548 | 9.19 | |||
| 27 | B2 | 602 | 525 | 30.92 |
| A | B | C |
|---|---|---|
| 0.34591 | 0.06929 | 0.06111 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.835 |
| Si2 | 0.000 | 1.894 | -0.394 |
| Si3 | 0.000 | -1.894 | -0.394 |
| H4 | 1.152 | 0.000 | 1.701 |
| H5 | -1.152 | 0.000 | 1.701 |
| H6 | 0.000 | 3.062 | 0.446 |
| H7 | 0.000 | -3.062 | 0.446 |
| H8 | 1.160 | 1.965 | -1.242 |
| H9 | -1.160 | 1.965 | -1.242 |
| H10 | -1.160 | -1.965 | -1.242 |
| H11 | 1.160 | -1.965 | -1.242 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.2579 | 2.2579 | 1.4408 | 1.4408 | 3.0869 | 3.0869 | 3.0854 | 3.0854 | 3.0854 | 3.0854 | Si2 | 2.2579 | 3.7882 | 3.0498 | 3.0498 | 1.4385 | 5.0270 | 1.4388 | 1.4388 | 4.1176 | 4.1176 | Si3 | 2.2579 | 3.7882 | 3.0498 | 3.0498 | 5.0270 | 1.4385 | 4.1176 | 4.1176 | 1.4388 | 1.4388 | H4 | 1.4408 | 3.0498 | 3.0498 | 2.3036 | 3.5042 | 3.5042 | 3.5382 | 4.2265 | 4.2265 | 3.5382 | H5 | 1.4408 | 3.0498 | 3.0498 | 2.3036 | 3.5042 | 3.5042 | 4.2265 | 3.5382 | 3.5382 | 4.2265 | H6 | 3.0869 | 1.4385 | 5.0270 | 3.5042 | 3.5042 | 6.1245 | 2.3234 | 2.3234 | 5.4280 | 5.4280 | H7 | 3.0869 | 5.0270 | 1.4385 | 3.5042 | 3.5042 | 6.1245 | 5.4280 | 5.4280 | 2.3234 | 2.3234 | H8 | 3.0854 | 1.4388 | 4.1176 | 3.5382 | 4.2265 | 2.3234 | 5.4280 | 2.3203 | 4.5632 | 3.9293 | H9 | 3.0854 | 1.4388 | 4.1176 | 4.2265 | 3.5382 | 2.3234 | 5.4280 | 2.3203 | 3.9293 | 4.5632 | H10 | 3.0854 | 4.1176 | 1.4388 | 4.2265 | 3.5382 | 5.4280 | 2.3234 | 4.5632 | 3.9293 | 2.3203 | H11 | 3.0854 | 4.1176 | 1.4388 | 3.5382 | 4.2265 | 5.4280 | 2.3234 | 3.9293 | 4.5632 | 2.3203 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.321 | S1 | S2 | H8 | 111.220 | |
| S1 | S2 | H9 | 111.220 | S1 | S3 | H7 | 111.321 | |
| S1 | S3 | H10 | 111.220 | S1 | S3 | H11 | 111.220 | |
| S2 | S1 | S3 | 114.046 | S2 | S1 | H4 | 109.086 | |
| S2 | S1 | H5 | 109.086 | S3 | S1 | H4 | 109.086 | |
| S3 | S1 | H5 | 109.086 | H4 | S1 | H5 | 106.152 | |
| H6 | S2 | H8 | 107.707 | H6 | S2 | H9 | 107.707 | |
| H7 | S3 | H10 | 107.707 | H7 | S3 | H11 | 107.707 | |
| H8 | S2 | H9 | 107.479 | H10 | S3 | H11 | 107.479 |