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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 | -872.082490 |
| Energy at 298.15K | -872.090179 |
| HF Energy | -871.482877 |
| Nuclear repulsion energy | 194.520243 |
| 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 | 2296 | 2296 | 94.89 | |||
| 2 | A1 | 2279 | 2279 | 39.21 | |||
| 3 | A1 | 2266 | 2266 | 80.98 | |||
| 4 | A1 | 975 | 975 | 64.37 | |||
| 5 | A1 | 955 | 955 | 0.01 | |||
| 6 | A1 | 907 | 907 | 222.98 | |||
| 7 | A1 | 573 | 573 | 5.39 | |||
| 8 | A1 | 410 | 410 | 0.54 | |||
| 9 | A1 | 84 | 84 | 1.47 | |||
| 10 | A2 | 2284 | 2284 | 0.00 | |||
| 11 | A2 | 969 | 969 | 0.00 | |||
| 12 | A2 | 719 | 719 | 0.00 | |||
| 13 | A2 | 420 | 420 | 0.00 | |||
| 14 | A2 | 80 | 80 | 0.00 | |||
| 15 | B1 | 2291 | 2291 | 254.73 | |||
| 16 | B1 | 2276 | 2276 | 5.30 | |||
| 17 | B1 | 974 | 974 | 78.59 | |||
| 18 | B1 | 604 | 604 | 9.61 | |||
| 19 | B1 | 311 | 311 | 22.02 | |||
| 20 | B1 | 123 | 123 | 0.11 | |||
| 21 | B2 | 2294 | 2294 | 129.81 | |||
| 22 | B2 | 2274 | 2274 | 52.56 | |||
| 23 | B2 | 968 | 968 | 44.12 | |||
| 24 | B2 | 898 | 898 | 312.39 | |||
| 25 | B2 | 716 | 716 | 267.60 | |||
| 26 | B2 | 478 | 478 | 9.00 | |||
| 27 | B2 | 435 | 435 | 20.76 |
| A | B | C |
|---|---|---|
| 0.29243 | 0.07004 | 0.05999 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.939 |
| Si2 | 0.000 | 1.883 | -0.436 |
| Si3 | 0.000 | -1.883 | -0.436 |
| H4 | 1.198 | 0.000 | 1.808 |
| H5 | -1.198 | 0.000 | 1.808 |
| H6 | 0.000 | 3.145 | 0.330 |
| H7 | 0.000 | -3.145 | 0.330 |
| H8 | 1.198 | 1.850 | -1.302 |
| H9 | -1.198 | 1.850 | -1.302 |
| H10 | -1.198 | -1.850 | -1.302 |
| H11 | 1.198 | -1.850 | -1.302 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3317 | 2.3317 | 1.4794 | 1.4794 | 3.2030 | 3.2030 | 3.1431 | 3.1431 | 3.1431 | 3.1431 | Si2 | 2.3317 | 3.7651 | 3.1646 | 3.1646 | 1.4765 | 5.0852 | 1.4782 | 1.4782 | 4.0142 | 4.0142 | Si3 | 2.3317 | 3.7651 | 3.1646 | 3.1646 | 5.0852 | 1.4765 | 4.0142 | 4.0142 | 1.4782 | 1.4782 | H4 | 1.4794 | 3.1646 | 3.1646 | 2.3953 | 3.6751 | 3.6751 | 3.6181 | 4.3394 | 4.3394 | 3.6181 | H5 | 1.4794 | 3.1646 | 3.1646 | 2.3953 | 3.6751 | 3.6751 | 4.3394 | 3.6181 | 3.6181 | 4.3394 | H6 | 3.2030 | 1.4765 | 5.0852 | 3.6751 | 3.6751 | 6.2891 | 2.4031 | 2.4031 | 5.3890 | 5.3890 | H7 | 3.2030 | 5.0852 | 1.4765 | 3.6751 | 3.6751 | 6.2891 | 5.3890 | 5.3890 | 2.4031 | 2.4031 | H8 | 3.1431 | 1.4782 | 4.0142 | 3.6181 | 4.3394 | 2.4031 | 5.3890 | 2.3959 | 4.4075 | 3.6994 | H9 | 3.1431 | 1.4782 | 4.0142 | 4.3394 | 3.6181 | 2.4031 | 5.3890 | 2.3959 | 3.6994 | 4.4075 | H10 | 3.1431 | 4.0142 | 1.4782 | 4.3394 | 3.6181 | 5.3890 | 2.4031 | 4.4075 | 3.6994 | 2.3959 | H11 | 3.1431 | 4.0142 | 1.4782 | 3.6181 | 4.3394 | 5.3890 | 2.4031 | 3.6994 | 4.4075 | 2.3959 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 112.567 | S1 | S2 | H8 | 109.115 | |
| S1 | S2 | H9 | 109.115 | S1 | S3 | H7 | 112.567 | |
| S1 | S3 | H10 | 109.115 | S1 | S3 | H11 | 109.115 | |
| S2 | S1 | S3 | 107.683 | S2 | S1 | H4 | 110.266 | |
| S2 | S1 | H5 | 110.266 | S3 | S1 | H4 | 110.266 | |
| S3 | S1 | H5 | 110.266 | H4 | S1 | H5 | 108.104 | |
| H6 | S2 | H8 | 108.839 | H6 | S2 | H9 | 108.839 | |
| H7 | S3 | H10 | 108.839 | H7 | S3 | H11 | 108.839 | |
| H8 | S2 | H9 | 108.275 | H10 | S3 | H11 | 108.275 |