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 | -871.853183 |
Energy at 298.15K | -871.860993 |
HF Energy | -871.459830 |
Nuclear repulsion energy | 192.624574 |
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 | 2274 | 2194 | ||||
2 | A1 | 2265 | 2185 | ||||
3 | A1 | 2243 | 2164 | ||||
4 | A1 | 979 | 944 | ||||
5 | A1 | 957 | 924 | ||||
6 | A1 | 923 | 890 | ||||
7 | A1 | 590 | 569 | ||||
8 | A1 | 394 | 380 | ||||
9 | A1 | 101 | 97 | ||||
10 | A2 | 2269 | 2189 | ||||
11 | A2 | 969 | 935 | ||||
12 | A2 | 731 | 705 | ||||
13 | A2 | 443 | 427 | ||||
14 | A2 | 82 | 79 | ||||
15 | B1 | 2273 | 2193 | ||||
16 | B1 | 2251 | 2171 | ||||
17 | B1 | 973 | 938 | ||||
18 | B1 | 620 | 598 | ||||
19 | B1 | 334 | 323 | ||||
20 | B1 | 104 | 100 | ||||
21 | B2 | 2273 | 2193 | ||||
22 | B2 | 2261 | 2181 | ||||
23 | B2 | 970 | 936 | ||||
24 | B2 | 917 | 885 | ||||
25 | B2 | 755 | 728 | ||||
26 | B2 | 476 | 459 | ||||
27 | B2 | 455 | 439 |
A | B | C |
---|---|---|
0.31225 | 0.06584 | 0.05762 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.890 |
Si2 | 0.000 | 1.945 | -0.419 |
Si3 | 0.000 | -1.945 | -0.419 |
H4 | 1.200 | 0.000 | 1.764 |
H5 | -1.200 | 0.000 | 1.764 |
H6 | 0.000 | 3.156 | 0.434 |
H7 | 0.000 | -3.156 | 0.434 |
H8 | 1.202 | 1.972 | -1.284 |
H9 | -1.202 | 1.972 | -1.284 |
H10 | -1.202 | -1.972 | -1.284 |
H11 | 1.202 | -1.972 | -1.284 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3438 | 2.3438 | 1.4847 | 1.4847 | 3.1883 | 3.1883 | 3.1720 | 3.1720 | 3.1720 | 3.1720 | Si2 | 2.3438 | 3.8890 | 3.1600 | 3.1600 | 1.4809 | 5.1708 | 1.4817 | 1.4817 | 4.1873 | 4.1873 | Si3 | 2.3438 | 3.8890 | 3.1600 | 3.1600 | 5.1708 | 1.4809 | 4.1873 | 4.1873 | 1.4817 | 1.4817 | H4 | 1.4847 | 3.1600 | 3.1600 | 2.4001 | 3.6287 | 3.6287 | 3.6308 | 4.3535 | 4.3535 | 3.6308 | H5 | 1.4847 | 3.1600 | 3.1600 | 2.4001 | 3.6287 | 3.6287 | 4.3535 | 3.6308 | 3.6308 | 4.3535 | H6 | 3.1883 | 1.4809 | 5.1708 | 3.6287 | 3.6287 | 6.3110 | 2.4080 | 2.4080 | 5.5397 | 5.5397 | H7 | 3.1883 | 5.1708 | 1.4809 | 3.6287 | 3.6287 | 6.3110 | 5.5397 | 5.5397 | 2.4080 | 2.4080 | H8 | 3.1720 | 1.4817 | 4.1873 | 3.6308 | 4.3535 | 2.4080 | 5.5397 | 2.4043 | 4.6190 | 3.9439 | H9 | 3.1720 | 1.4817 | 4.1873 | 4.3535 | 3.6308 | 2.4080 | 5.5397 | 2.4043 | 3.9439 | 4.6190 | H10 | 3.1720 | 4.1873 | 1.4817 | 4.3535 | 3.6308 | 5.5397 | 2.4080 | 4.6190 | 3.9439 | 2.4043 | H11 | 3.1720 | 4.1873 | 1.4817 | 3.6308 | 4.3535 | 5.5397 | 2.4080 | 3.9439 | 4.6190 | 2.4043 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 110.919 | S1 | S2 | H8 | 109.974 | |
S1 | S2 | H9 | 109.974 | S1 | S3 | H7 | 110.919 | |
S1 | S3 | H10 | 109.974 | S1 | S3 | H11 | 109.974 | |
S2 | S1 | S3 | 112.124 | S2 | S1 | H4 | 109.192 | |
S2 | S1 | H5 | 109.192 | S3 | S1 | H4 | 109.192 | |
S3 | S1 | H5 | 109.192 | H4 | S1 | H5 | 107.854 | |
H6 | S2 | H8 | 108.735 | H6 | S2 | H9 | 108.735 | |
H7 | S3 | H10 | 108.735 | H7 | S3 | H11 | 108.735 | |
H8 | S2 | H9 | 108.450 | H10 | S3 | H11 | 108.450 |