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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 | -871.442399 |
| Energy at 298.15K | -871.449976 |
| HF Energy | -871.264717 |
| Nuclear repulsion energy | 189.527191 |
| 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 | 2222 | 2145 | 137.80 | |||
| 2 | A1 | 2213 | 2137 | 4.57 | |||
| 3 | A1 | 2197 | 2121 | 72.94 | |||
| 4 | A1 | 970 | 936 | 94.13 | |||
| 5 | A1 | 937 | 904 | 0.05 | |||
| 6 | A1 | 898 | 867 | 210.16 | |||
| 7 | A1 | 577 | 557 | 10.38 | |||
| 8 | A1 | 358 | 346 | 0.23 | |||
| 9 | A1 | 104 | 100 | 1.46 | |||
| 10 | A2 | 2220 | 2143 | 0.00 | |||
| 11 | A2 | 960 | 927 | 0.00 | |||
| 12 | A2 | 730 | 705 | 0.00 | |||
| 13 | A2 | 442 | 426 | 0.00 | |||
| 14 | A2 | 75 | 73 | 0.00 | |||
| 15 | B1 | 2225 | 2148 | 224.47 | |||
| 16 | B1 | 2210 | 2133 | 10.07 | |||
| 17 | B1 | 964 | 931 | 94.89 | |||
| 18 | B1 | 608 | 587 | 11.43 | |||
| 19 | B1 | 312 | 301 | 22.79 | |||
| 20 | B1 | 89 | 86 | 0.02 | |||
| 21 | B2 | 2222 | 2144 | 52.08 | |||
| 22 | B2 | 2208 | 2131 | 121.88 | |||
| 23 | B2 | 963 | 930 | 38.48 | |||
| 24 | B2 | 886 | 855 | 359.29 | |||
| 25 | B2 | 731 | 705 | 323.41 | |||
| 26 | B2 | 460 | 444 | 26.32 | |||
| 27 | B2 | 426 | 411 | 1.72 |
| A | B | C |
|---|---|---|
| 0.29945 | 0.06376 | 0.05567 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.914 |
| Si2 | 0.000 | 1.978 | -0.430 |
| Si3 | 0.000 | -1.978 | -0.430 |
| H4 | 1.216 | 0.000 | 1.789 |
| H5 | -1.216 | 0.000 | 1.789 |
| H6 | 0.000 | 3.200 | 0.431 |
| H7 | 0.000 | -3.200 | 0.431 |
| H8 | 1.216 | 1.989 | -1.301 |
| H9 | -1.216 | 1.989 | -1.301 |
| H10 | -1.216 | -1.989 | -1.301 |
| H11 | 1.216 | -1.989 | -1.301 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3911 | 2.3911 | 1.4978 | 1.4978 | 3.2366 | 3.2366 | 3.2156 | 3.2156 | 3.2156 | 3.2156 | Si2 | 2.3911 | 3.9554 | 3.2111 | 3.2111 | 1.4956 | 5.2493 | 1.4958 | 1.4958 | 4.2392 | 4.2392 | Si3 | 2.3911 | 3.9554 | 3.2111 | 3.2111 | 5.2493 | 1.4956 | 4.2392 | 4.2392 | 1.4958 | 1.4958 | H4 | 1.4978 | 3.2111 | 3.2111 | 2.4322 | 3.6829 | 3.6829 | 3.6741 | 4.4062 | 4.4062 | 3.6741 | H5 | 1.4978 | 3.2111 | 3.2111 | 2.4322 | 3.6829 | 3.6829 | 4.4062 | 3.6741 | 3.6741 | 4.4062 | H6 | 3.2366 | 1.4956 | 5.2493 | 3.6829 | 3.6829 | 6.4009 | 2.4386 | 2.4386 | 5.6042 | 5.6042 | H7 | 3.2366 | 5.2493 | 1.4956 | 3.6829 | 3.6829 | 6.4009 | 5.6042 | 5.6042 | 2.4386 | 2.4386 | H8 | 3.2156 | 1.4958 | 4.2392 | 3.6741 | 4.4062 | 2.4386 | 5.6042 | 2.4322 | 4.6623 | 3.9777 | H9 | 3.2156 | 1.4958 | 4.2392 | 4.4062 | 3.6741 | 2.4386 | 5.6042 | 2.4322 | 3.9777 | 4.6623 | H10 | 3.2156 | 4.2392 | 1.4958 | 4.4062 | 3.6741 | 5.6042 | 2.4386 | 4.6623 | 3.9777 | 2.4322 | H11 | 3.2156 | 4.2392 | 1.4958 | 3.6741 | 4.4062 | 5.6042 | 2.4386 | 3.9777 | 4.6623 | 2.4322 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.644 | S1 | S2 | H8 | 109.475 | |
| S1 | S2 | H9 | 109.475 | S1 | S3 | H7 | 110.644 | |
| S1 | S3 | H10 | 109.475 | S1 | S3 | H11 | 109.475 | |
| S2 | S1 | S3 | 111.604 | S2 | S1 | H4 | 109.155 | |
| S2 | S1 | H5 | 109.155 | S3 | S1 | H4 | 109.155 | |
| S3 | S1 | H5 | 109.155 | H4 | S1 | H5 | 108.565 | |
| H6 | S2 | H8 | 109.218 | H6 | S2 | H9 | 109.218 | |
| H7 | S3 | H10 | 109.218 | H7 | S3 | H11 | 109.218 | |
| H8 | S2 | H9 | 108.779 | H10 | S3 | H11 | 108.779 |