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 | -871.750458 |
Energy at 298.15K | -871.758178 |
HF Energy | -871.436657 |
Nuclear repulsion energy | 191.574262 |
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 | 2275 | 2167 | 129.53 | |||
2 | A1 | 2263 | 2155 | 17.54 | |||
3 | A1 | 2246 | 2140 | 69.24 | |||
4 | A1 | 976 | 930 | 80.76 | |||
5 | A1 | 950 | 905 | 0.74 | |||
6 | A1 | 911 | 868 | 205.17 | |||
7 | A1 | 577 | 550 | 6.49 | |||
8 | A1 | 393 | 375 | 0.48 | |||
9 | A1 | 97 | 93 | 1.45 | |||
10 | A2 | 2271 | 2164 | 0.00 | |||
11 | A2 | 968 | 922 | 0.00 | |||
12 | A2 | 723 | 688 | 0.00 | |||
13 | A2 | 426 | 405 | 0.00 | |||
14 | A2 | 88 | 83 | 0.00 | |||
15 | B1 | 2276 | 2168 | 230.51 | |||
16 | B1 | 2257 | 2150 | 19.16 | |||
17 | B1 | 973 | 926 | 83.14 | |||
18 | B1 | 607 | 578 | 9.95 | |||
19 | B1 | 317 | 302 | 21.00 | |||
20 | B1 | 104 | 99 | 0.04 | |||
21 | B2 | 2274 | 2166 | 75.88 | |||
22 | B2 | 2259 | 2151 | 97.52 | |||
23 | B2 | 969 | 923 | 41.11 | |||
24 | B2 | 897 | 854 | 340.50 | |||
25 | B2 | 729 | 695 | 279.66 | |||
26 | B2 | 471 | 449 | 8.17 | |||
27 | B2 | 442 | 421 | 18.86 |
A | B | C |
---|---|---|
0.29954 | 0.06601 | 0.05735 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.916 |
Si2 | 0.000 | 1.941 | -0.430 |
Si3 | 0.000 | -1.941 | -0.430 |
H4 | 1.209 | 0.000 | 1.792 |
H5 | -1.209 | 0.000 | 1.792 |
H6 | 0.000 | 3.175 | 0.405 |
H7 | 0.000 | -3.175 | 0.405 |
H8 | 1.210 | 1.949 | -1.299 |
H9 | -1.210 | 1.949 | -1.299 |
H10 | -1.210 | -1.949 | -1.299 |
H11 | 1.210 | -1.949 | -1.299 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3624 | 2.3624 | 1.4929 | 1.4929 | 3.2163 | 3.2163 | 3.1892 | 3.1892 | 3.1892 | 3.1892 | Si2 | 2.3624 | 3.8829 | 3.1887 | 3.1887 | 1.4899 | 5.1845 | 1.4903 | 1.4903 | 4.1657 | 4.1657 | Si3 | 2.3624 | 3.8829 | 3.1887 | 3.1887 | 5.1845 | 1.4899 | 4.1657 | 4.1657 | 1.4903 | 1.4903 | H4 | 1.4929 | 3.1887 | 3.1887 | 2.4178 | 3.6700 | 3.6700 | 3.6544 | 4.3826 | 4.3826 | 3.6544 | H5 | 1.4929 | 3.1887 | 3.1887 | 2.4178 | 3.6700 | 3.6700 | 4.3826 | 3.6544 | 3.6544 | 4.3826 | H6 | 3.2163 | 1.4899 | 5.1845 | 3.6700 | 3.6700 | 6.3509 | 2.4239 | 2.4239 | 5.5341 | 5.5341 | H7 | 3.2163 | 5.1845 | 1.4899 | 3.6700 | 3.6700 | 6.3509 | 5.5341 | 5.5341 | 2.4239 | 2.4239 | H8 | 3.1892 | 1.4903 | 4.1657 | 3.6544 | 4.3826 | 2.4239 | 5.5341 | 2.4206 | 4.5877 | 3.8972 | H9 | 3.1892 | 1.4903 | 4.1657 | 4.3826 | 3.6544 | 2.4239 | 5.5341 | 2.4206 | 3.8972 | 4.5877 | H10 | 3.1892 | 4.1657 | 1.4903 | 4.3826 | 3.6544 | 5.5341 | 2.4239 | 4.5877 | 3.8972 | 2.4206 | H11 | 3.1892 | 4.1657 | 1.4903 | 3.6544 | 4.3826 | 5.5341 | 2.4239 | 3.8972 | 4.5877 | 2.4206 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.184 | S1 | S2 | H8 | 109.659 | |
S1 | S2 | H9 | 109.659 | S1 | S3 | H7 | 111.184 | |
S1 | S3 | H10 | 109.659 | S1 | S3 | H11 | 109.659 | |
S2 | S1 | S3 | 110.531 | S2 | S1 | H4 | 109.530 | |
S2 | S1 | H5 | 109.530 | S3 | S1 | H4 | 109.530 | |
S3 | S1 | H5 | 109.530 | H4 | S1 | H5 | 108.150 | |
H6 | S2 | H8 | 108.844 | H6 | S2 | H9 | 108.844 | |
H7 | S3 | H10 | 108.844 | H7 | S3 | H11 | 108.844 | |
H8 | S2 | H9 | 108.602 | H10 | S3 | H11 | 108.602 |