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 | -871.877021 |
Energy at 298.15K | -871.884739 |
HF Energy | -871.489703 |
Nuclear repulsion energy | 192.983185 |
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 | 2281 | 2173 | 125.15 | |||
2 | A1 | 2273 | 2165 | 26.30 | |||
3 | A1 | 2252 | 2145 | 66.87 | |||
4 | A1 | 983 | 936 | 78.87 | |||
5 | A1 | 956 | 911 | 1.35 | |||
6 | A1 | 916 | 873 | 210.32 | |||
7 | A1 | 578 | 550 | 6.16 | |||
8 | A1 | 398 | 379 | 0.52 | |||
9 | A1 | 93 | 89 | 1.42 | |||
10 | A2 | 2277 | 2169 | 0.00 | |||
11 | A2 | 975 | 929 | 0.00 | |||
12 | A2 | 721 | 687 | 0.00 | |||
13 | A2 | 421 | 401 | 0.00 | |||
14 | A2 | 81 | 78 | 0.00 | |||
15 | B1 | 2282 | 2174 | 235.25 | |||
16 | B1 | 2261 | 2153 | 21.22 | |||
17 | B1 | 979 | 932 | 84.12 | |||
18 | B1 | 607 | 578 | 9.78 | |||
19 | B1 | 316 | 301 | 21.27 | |||
20 | B1 | 102 | 97 | 0.07 | |||
21 | B2 | 2280 | 2172 | 91.75 | |||
22 | B2 | 2268 | 2161 | 83.77 | |||
23 | B2 | 975 | 929 | 41.78 | |||
24 | B2 | 903 | 860 | 347.09 | |||
25 | B2 | 729 | 695 | 280.94 | |||
26 | B2 | 473 | 451 | 7.87 | |||
27 | B2 | 439 | 418 | 20.47 |
A | B | C |
---|---|---|
0.30235 | 0.06711 | 0.05822 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.914 |
Si2 | 0.000 | 1.925 | -0.428 |
Si3 | 0.000 | -1.925 | -0.428 |
H4 | 1.199 | 0.000 | 1.782 |
H5 | -1.199 | 0.000 | 1.782 |
H6 | 0.000 | 3.152 | 0.395 |
H7 | 0.000 | -3.152 | 0.395 |
H8 | 1.200 | 1.930 | -1.291 |
H9 | -1.200 | 1.930 | -1.291 |
H10 | -1.200 | -1.930 | -1.291 |
H11 | 1.200 | -1.930 | -1.291 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3470 | 2.3470 | 1.4808 | 1.4808 | 3.1947 | 3.1947 | 3.1665 | 3.1665 | 3.1665 | 3.1665 | Si2 | 2.3470 | 3.8508 | 3.1673 | 3.1673 | 1.4774 | 5.1440 | 1.4780 | 1.4780 | 4.1293 | 4.1293 | Si3 | 2.3470 | 3.8508 | 3.1673 | 3.1673 | 5.1440 | 1.4774 | 4.1293 | 4.1293 | 1.4780 | 1.4780 | H4 | 1.4808 | 3.1673 | 3.1673 | 2.3988 | 3.6470 | 3.6470 | 3.6290 | 4.3506 | 4.3506 | 3.6290 | H5 | 1.4808 | 3.1673 | 3.1673 | 2.3988 | 3.6470 | 3.6470 | 4.3506 | 3.6290 | 3.6290 | 4.3506 | H6 | 3.1947 | 1.4774 | 5.1440 | 3.6470 | 3.6470 | 6.3046 | 2.4031 | 2.4031 | 5.4877 | 5.4877 | H7 | 3.1947 | 5.1440 | 1.4774 | 3.6470 | 3.6470 | 6.3046 | 5.4877 | 5.4877 | 2.4031 | 2.4031 | H8 | 3.1665 | 1.4780 | 4.1293 | 3.6290 | 4.3506 | 2.4031 | 5.4877 | 2.4005 | 4.5461 | 3.8607 | H9 | 3.1665 | 1.4780 | 4.1293 | 4.3506 | 3.6290 | 2.4031 | 5.4877 | 2.4005 | 3.8607 | 4.5461 | H10 | 3.1665 | 4.1293 | 1.4780 | 4.3506 | 3.6290 | 5.4877 | 2.4031 | 4.5461 | 3.8607 | 2.4005 | H11 | 3.1665 | 4.1293 | 1.4780 | 3.6290 | 4.3506 | 5.4877 | 2.4031 | 3.8607 | 4.5461 | 2.4005 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.265 | S1 | S2 | H8 | 109.659 | |
S1 | S2 | H9 | 109.659 | S1 | S3 | H7 | 111.265 | |
S1 | S3 | H10 | 109.659 | S1 | S3 | H11 | 109.659 | |
S2 | S1 | S3 | 110.246 | S2 | S1 | H4 | 109.594 | |
S2 | S1 | H5 | 109.594 | S3 | S1 | H4 | 109.594 | |
S3 | S1 | H5 | 109.594 | H4 | S1 | H5 | 108.186 | |
H6 | S2 | H8 | 108.804 | H6 | S2 | H9 | 108.804 | |
H7 | S3 | H10 | 108.804 | H7 | S3 | H11 | 108.804 | |
H8 | S2 | H9 | 108.597 | H10 | S3 | H11 | 108.597 |